CGS 21680C
Also known as CGS 21680C Sodium Salt, sodium, 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid, Benzenepropanoic acid, 4-(2-((6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)-, monosodium salt
Key facts
What buyers check first
- Formula
- C23H29N7NaO6+
- Molar mass
- 522.52 g/mol
- HS code
- 293499
- Category
- Nucleosides and nucleotides
What is CGS 21680C?
Plain description, key identifiers and synonyms
CGS 21680C is a chemical substance with the molecular formula C23H29N7NaO6+ and a molar mass of 522.52 g/mol. The IUPAC name is sodium 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- sodium 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
- Molecular formula
- C23H29N7NaO6+
- InChIKey
- NRYCRDCUHXETEK-MJWSIIAUSA-N
- InChI
- InChI=1S/C23H29N7O6.Na/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);/q;+1/t16-,17+,18-,22+;/m0./s1
- Canonical SMILES
- CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O.[Na+]
- Isomeric SMILES
- CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O.[Na+]
Synonyms
- CGS 21680C Sodium Salt
- sodium, 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
- Benzenepropanoic acid, 4-(2-((6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)-, monosodium 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 | 522.52 g/molcalc.Computed value |
|---|---|
| Exact mass | 522.2072 Dacalc.Computed value |
| LogP (octanol/water) | -3.16calc.Computed value |
| Topological polar surface area | 197.7 Ųcalc.Computed value |
| Hydrogen bond donors | 6calc.Computed value |
| Hydrogen bond acceptors | 10calc.Computed value |
| Rotatable bonds | 10calc.Computed value |
| Heavy atoms | 37calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.44calc.Computed value |
| Formal charge | 1calc.Computed value |
| Stereocentres | 4calc.Computed value |
| Components | 2calc.Computed value |
| Lipinski rule of five | Fails (2 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
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
CGS 21680C suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade CGS 21680C can send you quotes. Your contact details stay private until you accept a quote.
CGS 21680C 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 CGS 21680C 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 CGS 21680C 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)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![3-[4-[2-[[6-Amino-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid chemical structure, C23H29N7O6](/s/PAOANWZGLPPROA-OFRRTHGGSA-N.svg)
![3-[4-[2-[[6-Amino-9-[(2R,3S,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid chemical structure, C23H29N7O6](/s/PAOANWZGLPPROA-VDNWNZSNSA-N.svg)
![3-[4-[2-[[6-Amino-9-[(3R,4S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid chemical structure, C23H29N7O6](/s/PAOANWZGLPPROA-PWZMACLNSA-N.svg)
![3-[4-[2-[[6-Amino-9-[(2R,3S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid chemical structure, C23H29N7O6](/s/PAOANWZGLPPROA-DMBUIRNCSA-N.svg)
Guides for buyers
Practical guides that help when you source, ship or handle CGS 21680C
- 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
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Article, QualityWhat a certificate of analysis should containThe parts of a complete COA, how to read it against your specification, the warning signs of a weak or copied certificate and how to verify results.Read
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