[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C35H31N5O7 — CID 22870810

IUPAC[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3c(=O)nc(NC(=O)c4ccccc4)c4nc(C)cnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H31N5O7/c1-20-9-13-24(14-10-20)33(42)45-19-27-26(47-34(43)25-15-11-21(2)12-16-25)17-28(46-27)40-31-29(37-22(3)18-36-31)30(39-35(40)44)38-32(41)23-7-5-4-6-8-23/h4-16,18,26-28H,17,19H2,1-3H3,(H,38,39,41,44)/t26-,27+,28+/m0/s1
InChIKeyWNMGSWOCCCIKJO-UPRLRBBYSA-N
MW633.66 g/mol
LogP4.73
Rot. Bonds8

About [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 22870810) has the molecular formula C35H31N5O7 and a molecular weight of 633.66 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID22870810
Molecular FormulaC35H31N5O7
Molecular Weight633.66 g/mol
Exact Mass633.22
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3c(=O)nc(NC(=O)c4ccccc4)c4nc(C)cnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H31N5O7/c1-20-9-13-24(14-10-20)33(42)45-19-27-26(47-34(43)25-15-11-21(2)12-16-25)17-28(46-27)40-31-29(37-22(3)18-36-31)30(39-35(40)44)38-32(41)23-7-5-4-6-8-23/h4-16,18,26-28H,17,19H2,1-3H3,(H,38,39,41,44)/t26-,27+,28+/m0/s1
InChIKeyWNMGSWOCCCIKJO-UPRLRBBYSA-N
XLogP4.73
TPSA151.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate 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)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 67727658
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 156564576
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 11556497
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274170
[(2R,3S,5R)-5-(4-amino-2-oxo-5-pyridin-4-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274206

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 22870810) is [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3c(=O)nc(NC(=O)c4ccccc4)c4nc(C)cnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is WNMGSWOCCCIKJO-UPRLRBBYSA-N. The full InChI is InChI=1S/C35H31N5O7/c1-20-9-13-24(14-10-20)33(42)45-19-27-26(47-34(43)25-15-11-21(2)12-16-25)17-28(46-27)40-31-29(37-22(3)18-36-31)30(39-35(40)44)38-32(41)23-7-5-4-6-8-23/h4-16,18,26-28H,17,19H2,1-3H3,(H,38,39,41,44)/t26-,27+,28+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 633.66 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 22870810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).