[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C38H29N5O8 — CID 102002475

IUPAC[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc(-c2ccccc2)nc2c1ncc(=O)n2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H29N5O8/c39-32-29-34(42-33(41-32)23-13-5-1-6-14-23)43(28(44)21-40-29)35-31(51-38(47)26-19-11-4-12-20-26)30(50-37(46)25-17-9-3-10-18-25)27(49-35)22-48-36(45)24-15-7-2-8-16-24/h1-21,27,30-31,35H,22H2,(H2,39,41,42)/t27-,30-,31-,35-/m1/s1
InChIKeyYOBUUKKGMAPBJI-PLXIXOFTSA-N
MW683.68 g/mol
LogP4.64
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 102002475) has the molecular formula C38H29N5O8 and a molecular weight of 683.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID102002475
Molecular FormulaC38H29N5O8
Molecular Weight683.68 g/mol
Exact Mass683.20
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1nc(-c2ccccc2)nc2c1ncc(=O)n2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H29N5O8/c39-32-29-34(42-33(41-32)23-13-5-1-6-14-23)43(28(44)21-40-29)35-31(51-38(47)26-19-11-4-12-20-26)30(50-37(46)25-17-9-3-10-18-25)27(49-35)22-48-36(45)24-15-7-2-8-16-24/h1-21,27,30-31,35H,22H2,(H2,39,41,42)/t27-,30-,31-,35-/m1/s1
InChIKeyYOBUUKKGMAPBJI-PLXIXOFTSA-N
XLogP4.64
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl 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,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403909
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate
CID 101218828
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate
CID 134914534
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 149001701
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(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,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(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
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 102002475) is [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is Nc1nc(-c2ccccc2)nc2c1ncc(=O)n2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is YOBUUKKGMAPBJI-PLXIXOFTSA-N. The full InChI is InChI=1S/C38H29N5O8/c39-32-29-34(42-33(41-32)23-13-5-1-6-14-23)43(28(44)21-40-29)35-31(51-38(47)26-19-11-4-12-20-26)30(50-37(46)25-17-9-3-10-18-25)27(49-35)22-48-36(45)24-15-7-2-8-16-24/h1-21,27,30-31,35H,22H2,(H2,39,41,42)/t27-,30-,31-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 683.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 102002475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).