[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate

C32H24ClN5O9 — CID 87156595

IUPAC[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H24ClN5O9/c1-18(44-30(39)21-12-14-22(15-13-21)38(42)43)24-25(46-31(40)19-8-4-2-5-9-19)26(47-32(41)20-10-6-3-7-11-20)29(45-24)37-17-36-23-27(33)34-16-35-28(23)37/h2-18,24-26,29H,1H3/t18-,24+,25+,26+,29+/m0/s1
InChIKeyITRJTOAPVKEZPW-SAGYWUAHSA-N
MW658.02 g/mol
LogP4.98
Rot. Bonds9

About [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate

[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate (PubChem CID 87156595) has the molecular formula C32H24ClN5O9 and a molecular weight of 658.02 g/mol. Its IUPAC name is [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
PubChem CID87156595
Molecular FormulaC32H24ClN5O9
Molecular Weight658.02 g/mol
Exact Mass657.13
IUPAC Name[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H24ClN5O9/c1-18(44-30(39)21-12-14-22(15-13-21)38(42)43)24-25(46-31(40)19-8-4-2-5-9-19)26(47-32(41)20-10-6-3-7-11-20)29(45-24)37-17-36-23-27(33)34-16-35-28(23)37/h2-18,24-26,29H,1H3/t18-,24+,25+,26+,29+/m0/s1
InChIKeyITRJTOAPVKEZPW-SAGYWUAHSA-N
XLogP4.98
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.02
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 88580409
CID 88580409
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 23253575
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 15612713
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
CID 11038066
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate?
The IUPAC name of [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate (CID 87156595) is [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate?
The canonical SMILES for [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate?
The InChIKey is ITRJTOAPVKEZPW-SAGYWUAHSA-N. The full InChI is InChI=1S/C32H24ClN5O9/c1-18(44-30(39)21-12-14-22(15-13-21)38(42)43)24-25(46-31(40)19-8-4-2-5-9-19)26(47-32(41)20-10-6-3-7-11-20)29(45-24)37-17-36-23-27(33)34-16-35-28(23)37/h2-18,24-26,29H,1H3/t18-,24+,25+,26+,29+/m0/s1.
What are the key properties of [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate?
[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate has a molecular weight of 658.02 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 87156595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).