[(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C35H31N5O7 — CID 67727658

IUPAC[(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OCC[C@]2(OC(=O)c2ccc(C)cc2)n2c(=O)nc(NC(=O)c3ccccc3)c3ncc(C)nc32)cc1
InChIInChI=1S/C35H31N5O7/c1-21-9-13-25(14-10-21)32(42)46-20-27-35(17-18-45-27,47-33(43)26-15-11-22(2)12-16-26)40-30-28(36-19-23(3)37-30)29(39-34(40)44)38-31(41)24-7-5-4-6-8-24/h4-16,19,27H,17-18,20H2,1-3H3,(H,38,39,41,44)/t27-,35-/m1/s1
InChIKeyQQMBMHHYYGGVPS-QYTMHSNXSA-N
MW633.66 g/mol
LogP4.52
Rot. Bonds8

About [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 67727658) has the molecular formula C35H31N5O7 and a molecular weight of 633.66 g/mol. Its IUPAC name is [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID67727658
Molecular FormulaC35H31N5O7
Molecular Weight633.66 g/mol
Exact Mass633.22
IUPAC Name[(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OCC[C@]2(OC(=O)c2ccc(C)cc2)n2c(=O)nc(NC(=O)c3ccccc3)c3ncc(C)nc32)cc1
InChIInChI=1S/C35H31N5O7/c1-21-9-13-25(14-10-21)32(42)46-20-27-35(17-18-45-27,47-33(43)26-15-11-22(2)12-16-26)40-30-28(36-19-23(3)37-30)29(39-34(40)44)38-31(41)24-7-5-4-6-8-24/h4-16,19,27H,17-18,20H2,1-3H3,(H,38,39,41,44)/t27-,35-/m1/s1
InChIKeyQQMBMHHYYGGVPS-QYTMHSNXSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22870810
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl 4-methylbenzoate
CID 23255486
[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68717115
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 67727658) is [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2OCC[C@]2(OC(=O)c2ccc(C)cc2)n2c(=O)nc(NC(=O)c3ccccc3)c3ncc(C)nc32)cc1.
What is the InChIKey of [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is QQMBMHHYYGGVPS-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H31N5O7/c1-21-9-13-25(14-10-21)32(42)46-20-27-35(17-18-45-27,47-33(43)26-15-11-22(2)12-16-26)40-30-28(36-19-23(3)37-30)29(39-34(40)44)38-31(41)24-7-5-4-6-8-24/h4-16,19,27H,17-18,20H2,1-3H3,(H,38,39,41,44)/t27-,35-/m1/s1.
What are the key properties of [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R)-3-(4-benzamido-7-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 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-benzamido-7-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 67727658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).