[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid

C31H32N7O11P — CID 10580655

IUPAC[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid
SMILESCC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(=O)(O)NC(=O)[C@@H]2CCCN2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H32N7O11P/c1-17(39)35-25-22-26(34-16-33-25)38(31(43)36-22)28-24(49-30(42)19-11-6-3-7-12-19)23(48-29(41)18-9-4-2-5-10-18)21(47-28)15-46-50(44,45)37-27(40)20-13-8-14-32-20/h2-7,9-12,16,20-21,23-24,28,32H,8,13-15H2,1H3,(H,36,43)(H,33,34,35,39)(H2,37,40,44,45)/t20-,21+,23+,24+,28+/m0/s1
InChIKeyDHLJLEXPZDMSBY-BKPJCRJXSA-N
MW709.61 g/mol
LogP1.41
Rot. Bonds11

About [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid

[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid (PubChem CID 10580655) has the molecular formula C31H32N7O11P and a molecular weight of 709.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid
PubChem CID10580655
Molecular FormulaC31H32N7O11P
Molecular Weight709.61 g/mol
Exact Mass709.19
IUPAC Name[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid
SMILESCC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(=O)(O)NC(=O)[C@@H]2CCCN2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H32N7O11P/c1-17(39)35-25-22-26(34-16-33-25)38(31(43)36-22)28-24(49-30(42)19-11-6-3-7-12-19)23(48-29(41)18-9-4-2-5-10-18)21(47-28)15-46-50(44,45)37-27(40)20-13-8-14-32-20/h2-7,9-12,16,20-21,23-24,28,32H,8,13-15H2,1H3,(H,36,43)(H,33,34,35,39)(H2,37,40,44,45)/t20-,21+,23+,24+,28+/m0/s1
InChIKeyDHLJLEXPZDMSBY-BKPJCRJXSA-N
XLogP1.41
TPSA242.16 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.61
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate
CID 11193596
N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide
CID 174181348
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate
CID 134914534
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide
CID 11189657
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 12043203
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxo-1H-pteridin-3-yl)oxolan-2-yl]methyl benzoate
CID 134914535
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid (CID 10580655) is [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid is CC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(=O)(O)NC(=O)[C@@H]2CCCN2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid?
The InChIKey is DHLJLEXPZDMSBY-BKPJCRJXSA-N. The full InChI is InChI=1S/C31H32N7O11P/c1-17(39)35-25-22-26(34-16-33-25)38(31(43)36-22)28-24(49-30(42)19-11-6-3-7-12-19)23(48-29(41)18-9-4-2-5-10-18)21(47-28)15-46-50(44,45)37-27(40)20-13-8-14-32-20/h2-7,9-12,16,20-21,23-24,28,32H,8,13-15H2,1H3,(H,36,43)(H,33,34,35,39)(H2,37,40,44,45)/t20-,21+,23+,24+,28+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid?
[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid has a molecular weight of 709.61 g/mol, XLogP of 1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid is sourced from PubChem (CID 10580655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).