Basic information
- CAS
5987-73-5- Standard SMILES
CC(=O)OCC1OC(n2cnc3c(Cl)ncnc32)C(OC(C)=O)C1OC(C)=O- InChIKey
INOTYVPMBNDAFK-UHFFFAOYSA-N- Molecular formula
- C16H17ClN4O7
- Average molar mass
- 412.8 g/mol
- Monoisotopic mass
- 412.0785766
Names & identifiers
- Preferred name
- 6-chloro-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-9H-purine
- IUPAC
- [3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
- English name
- 2,3,5-Tri-O-acetyl-6-chloropurine-9--D-ribofuranoside
- Molecular formula
- C16H17ClN4O7
- Molecular weight
- 412.78
Names & synonyms
NSC2817999-(2',3',5'-Tri-O-acetyl-b-D-ribofuranosyl)-6-chloropurine2,3,5-TRI-O-ACETYL-6-CHLOROPURINE-9-?-D-RIBOFURANOSIDE6-chloro-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-9H-purineSCHEMBL10001661NSC-281799MolPort-003-850-607, NSC281799, CID323069, 5987-73-5NSC 281799Adenosine Related Compound 5Rho-GTPase cell protein inhibitor6-Chloropurine riboside triacetate2',3',5'-O-triacetyl-6-chloroinosine
Show more names
2',3',5'-O-triacetyl-6-chloroinosine2',3',5'-Tri-O-acetyl-6-chloronebularine2,3,5-Tri-O-acetyl-6-chloropurine-9-β-D-ribofuranoside6-Chloro-9-(2,3,5-tri-O-acetyl-β-D- ribofuranosyl)purine
Database identifiers
- CAS
5987-73-5- PubChem CID
- 323069
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 624
Physicochemical properties
- Melting point
- 161 · 161-162°C
- Boiling point
- 560.9 · 560.9±60.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform, Methanol (Sparingly)
- form
- Oil
- pka
- 0.76 · 0.76±0.10(Predicted)
- color
- Light Yellow
- optical activity
- -19.23 ° · -19.23°(C=1.00g/100mL, MEOH, 589nm)
- InChI
- InChI=1/C16H17ClN4O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3/t10-,12-,13-,16-/s3
- InChIKey
- INOTYVPMBNDAFK-UARIJUISNA-N
- SMILES
- O1[C@@H](N2C3C(=C(Cl)N=CN=3)N=C2)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1COC(C)=O |&1:1,12,17,22,r|
Chemistry & industry
Applications
Uses2,3,5-Tri-O-acetyl-6-chloropurine-9-β-D-ribofuranoside is a nucleoside compound with inhibitory activity on a rho-GTPase cell protein.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers45 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
Related reactions
1 records
Compound notes
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