[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

C31H25N5O8 — CID 136918288

IUPAC[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C31H25N5O8/c37-23-24(44-30(41)20-14-8-3-9-15-20)21(16-42-29(40)19-12-6-2-7-13-19)43-28(23)36-17-32-22-25(36)33-31(35-27(22)39)34-26(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,28,37H,16H2,(H2,33,34,35,38,39)/t21-,23+,24-,28-/m1/s1
InChIKeyHIJNYMIHLOJOED-ZYPUAGOQSA-N
MW595.57 g/mol
LogP2.71
Rot. Bonds8

About [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 136918288) has the molecular formula C31H25N5O8 and a molecular weight of 595.57 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID136918288
Molecular FormulaC31H25N5O8
Molecular Weight595.57 g/mol
Exact Mass595.17
IUPAC Name[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C31H25N5O8/c37-23-24(44-30(41)20-14-8-3-9-15-20)21(16-42-29(40)19-12-6-2-7-13-19)43-28(23)36-17-32-22-25(36)33-31(35-27(22)39)34-26(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,28,37H,16H2,(H2,33,34,35,38,39)/t21-,23+,24-,28-/m1/s1
InChIKeyHIJNYMIHLOJOED-ZYPUAGOQSA-N
XLogP2.71
TPSA174.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate
CID 135610475
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 137216248
[(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
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (CID 136918288) is [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is HIJNYMIHLOJOED-ZYPUAGOQSA-N. The full InChI is InChI=1S/C31H25N5O8/c37-23-24(44-30(41)20-14-8-3-9-15-20)21(16-42-29(40)19-12-6-2-7-13-19)43-28(23)36-17-32-22-25(36)33-31(35-27(22)39)34-26(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,28,37H,16H2,(H2,33,34,35,38,39)/t21-,23+,24-,28-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 595.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 136918288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).