[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate

C19H16ClN7O6 — CID 11038066

IUPAC[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
SMILESCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H16ClN7O6/c1-30-19(29)31-7-11-12(25-26-21)14(33-18(28)10-5-3-2-4-6-10)17(32-11)27-9-24-13-15(20)22-8-23-16(13)27/h2-6,8-9,11-12,14,17H,7H2,1H3/t11-,12-,14-,17-/m1/s1
InChIKeyBJVXGBJJXMDJLM-CTWCOEIASA-N
MW473.83 g/mol
LogP3.06
Rot. Bonds6

About [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate

[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate (PubChem CID 11038066) has the molecular formula C19H16ClN7O6 and a molecular weight of 473.83 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
PubChem CID11038066
Molecular FormulaC19H16ClN7O6
Molecular Weight473.83 g/mol
Exact Mass473.09
IUPAC Name[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
SMILESCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H16ClN7O6/c1-30-19(29)31-7-11-12(25-26-21)14(33-18(28)10-5-3-2-4-6-10)17(32-11)27-9-24-13-15(20)22-8-23-16(13)27/h2-6,8-9,11-12,14,17H,7H2,1H3/t11-,12-,14-,17-/m1/s1
InChIKeyBJVXGBJJXMDJLM-CTWCOEIASA-N
XLogP3.06
TPSA163.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.83
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
CID 20747753
CID 20747753
CID 88580409
CID 88580409
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 71469619
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate (CID 11038066) is [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate is COC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate?
The InChIKey is BJVXGBJJXMDJLM-CTWCOEIASA-N. The full InChI is InChI=1S/C19H16ClN7O6/c1-30-19(29)31-7-11-12(25-26-21)14(33-18(28)10-5-3-2-4-6-10)17(32-11)27-9-24-13-15(20)22-8-23-16(13)27/h2-6,8-9,11-12,14,17H,7H2,1H3/t11-,12-,14-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate has a molecular weight of 473.83 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 11038066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).