Orb1983258
Also known as beta-Methylcrotonyl coenzyme a lithium salt
Key facts
What buyers check first
- Formula
- C26H41LiN7O17P3S
- Molar mass
- 855.58 g/mol
- EC number
- 634-621-9
- HS code
- 293499
- Category
- Nucleosides and nucleotides
What is Orb1983258?
Plain description, key identifiers and synonyms
Orb1983258 is a chemical substance with the molecular formula C26H41LiN7O17P3S and a molar mass of 855.58 g/mol. The IUPAC name is lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
- EC number
- 634-621-9
- Molecular formula
- C26H41LiN7O17P3S
- InChIKey
- MAXQTELPVXNFOD-WADKRTIVSA-M
- InChI
- InChI=1S/C26H42N7O17P3S.Li/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33;/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41);/q;+1/p-1/t15-,19-,20-,21+,25-;/m1./s1
- Canonical SMILES
- CC(C)=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])O.[Li+]
- Isomeric SMILES
- [Li+].CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])O)C
Synonyms
- beta-Methylcrotonyl coenzyme a lithium salt
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 | 855.58 g/molcalc.Computed value |
|---|---|
| Exact mass | 855.1653 Dacalc.Computed value |
| LogP (octanol/water) | -4calc.Computed value |
| Topological polar surface area | 366.5 Ųcalc.Computed value |
| Hydrogen bond donors | 8calc.Computed value |
| Hydrogen bond acceptors | 19calc.Computed value |
| Rotatable bonds | 20calc.Computed value |
| Heavy atoms | 55calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.62calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 8calc.Computed value |
| Components | 2calc.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
Safety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H315Causes skin irritation.
- H319Causes serious eye irritation.
- H335May cause respiratory irritation.
Precautionary statements (16)
- P261Avoid breathing dust, fume, gas, mist, vapours or spray.
- P264Wash skin thoroughly after handling.
- P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
- P271Use only outdoors or in a well-ventilated area.
- P280Wear protective gloves, protective clothing, eye protection and face protection.
- P302 + P352If on skin: Wash with plenty of water.
- P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
- P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
- P319Get medical help if you feel unwell.
- P321Specific treatment (see supplemental first aid instructions on the label).
- P332 + P317If skin irritation occurs: Get medical help.
- P337 + P317If eye irritation persists: Get medical help.
- P362 + P364Take off contaminated clothing. And wash it before reuse.
- P403 + P233Store in a well-ventilated place. Keep container tightly closed.
- 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.
Full safety data and first aidOrb1983258 suppliers
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Orb1983258 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 Orb1983258 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 Orb1983258 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
Parent compound
The neutral parent of this salt, hydrate or mixture
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
![Lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate chemical structure, C26H41LiN7O17P3S](/s/MAXQTELPVXNFOD-JRVVUYAGSA-M.svg)
![Lithium [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate chemical structure, C26H41LiN7O17P3S](/s/MAXQTELPVXNFOD-UHFFFAOYSA-M.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate chemical structure, C26H42N7O17P3S](/s/BXIPALATIYNHJN-VZEICDQOSA-N.svg)
Frequently asked questions
Quick answers about Orb1983258, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Orb1983258
- 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
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
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