Hydroxocobalaminacetate
Also known as Hydroxocobalamin (acetate), Hydroxocobalamin acetate, United States Pharmacopeia (USP) Reference Standard
Key facts
What buyers check first
- Formula
- C64H92CoN13O16P-2
- Molar mass
- 1,389.42 g/mol
- EC number
- 245-019-7
- HS code
- 293499
- Category
- Nucleosides and nucleotides
What is Hydroxocobalaminacetate?
Plain description, key identifiers and synonyms
Hydroxocobalaminacetate is a chemical substance with the molecular formula C64H92CoN13O16P-2 and a molar mass of 1,389.42 g/mol. The IUPAC name is acetic acid, cobalt, [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- acetic acid, cobalt, [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate
- EC number
- 245-019-7
- Molecular formula
- C64H92CoN13O16P-2
- InChI
- InChI=1S/C62H90N13O14P.C2H4O2.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2(3)4;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3,(H,3,4);/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
- Canonical SMILES
- CC(=O)O.CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)([O-])OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O.[Co]
- Isomeric SMILES
- CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)O.[Co]
Synonyms
- Hydroxocobalamin (acetate)
- Hydroxocobalamin acetate, United States Pharmacopeia (USP) Reference Standard
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 1,389.42 g/molcalc.Computed value |
|---|---|
| Exact mass | 1,388.5866 Dacalc.Computed value |
| LogP (octanol/water) | 3.4calc.Computed value |
| Topological polar surface area | 502.2 Ųcalc.Computed value |
| Hydrogen bond donors | 10calc.Computed value |
| Hydrogen bond acceptors | 19calc.Computed value |
| Rotatable bonds | 26calc.Computed value |
| Heavy atoms | 95calc.Computed value |
| Rings | 8calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.63calc.Computed value |
| Formal charge | -2calc.Computed value |
| Stereocentres | 15calc.Computed value |
| Components | 3calc.Computed value |
| Lipinski rule of five | Fails (3 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
OC1COC(n2cnc3ccccc32)C1](/scaffold/QOTOLIRUYUAUQD-UHFFFAOYSA-N/structure.svg)
O=C(CCC1CC2N=C1C=C1CCC(=N1)C=C1CCC(=N1)C=C1CCC2N1)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1
8 rings, 48 atoms.
15 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H351Suspected of causing cancer.
- H373May cause damage to organs through prolonged or repeated exposure.
Precautionary statements (7)
- P203Obtain, read and follow all safety instructions before use.
- P260Do not breathe dust, fume, gas, mist, vapours or spray.
- P280Wear protective gloves, protective clothing, eye protection and face protection.
- P318If exposed or concerned, get medical advice.
- P319Get medical help if you feel unwell.
- P405Store locked up.
- P501Dispose of contents and container in accordance with local regulations.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
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Hydroxocobalaminacetate price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Hydroxocobalaminacetate is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Hydroxocobalaminacetate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Acetic acid, cobalt, [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate chemical structure, C64H92CoN13O16P-2](/s/id-44134766.svg)
![Acetic acid, cobalt(2+), [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate chemical structure, C64H92CoN13O16P](/s/QHSPIHUMLGFPKX-WYVZQNDMSA-L.svg)
![Carbanide, cobalt(3+), [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,15Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate chemical structure, C63H91CoN13O14P](/s/id-13307438.svg)
![Carbanide, cobalt(3+), [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate chemical structure, C63H91CoN13O14P](/s/id-71749922.svg)
![Carbanide, cobalt(2+), [(2S,3R,4S,5R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1S,2S,3S,5Z,7R,10Z,12R,13R,15Z,17R,18R,19S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate chemical structure, C63H91CoN13O14P-](/s/QXOMMGINPOYKPR-YHKGLSPZSA-L.svg)
Same formula isomers
Different compounds that share this molecular formula
![Acetic acid, cobalt, [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate chemical structure, C64H92CoN13O16P-2](/s/id-171395671.svg)
![Acetic acid, cobalt, [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate chemical structure, C64H92CoN13O16P-2](/s/JEINOAHBVLNVDD-UHFFFAOYSA-L.svg)
Frequently asked questions
Quick answers about Hydroxocobalaminacetate, based on the data on this page
What is Hydroxocobalaminacetate?
What is the molecular formula and weight of Hydroxocobalaminacetate?
Is Hydroxocobalaminacetate hazardous?
What is the HS code of Hydroxocobalaminacetate?
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What is the price of Hydroxocobalaminacetate?
Guides for buyers
Practical guides that help when you source, ship or handle Hydroxocobalaminacetate
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.Read
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