[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate

C27H26N4O7 — CID 15115687

IUPAC[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C27H26N4O7/c1-15-4-8-17(9-5-15)26(33)37-21-19(12-32)36-25(22(21)38-27(34)18-10-6-16(2)7-11-18)31-14-30-20-23(31)28-13-29-24(20)35-3/h4-11,13-14,19,21-22,25,32H,12H2,1-3H3/t19-,21-,22+,25-/m1/s1
InChIKeyBBOXELFKVACYEU-XBZNOJLSSA-N
MW518.53 g/mol
LogP2.79
Rot. Bonds7

About [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate

[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate (PubChem CID 15115687) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate
PubChem CID15115687
Molecular FormulaC27H26N4O7
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC Name[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C27H26N4O7/c1-15-4-8-17(9-5-15)26(33)37-21-19(12-32)36-25(22(21)38-27(34)18-10-6-16(2)7-11-18)31-14-30-20-23(31)28-13-29-24(20)35-3/h4-11,13-14,19,21-22,25,32H,12H2,1-3H3/t19-,21-,22+,25-/m1/s1
InChIKeyBBOXELFKVACYEU-XBZNOJLSSA-N
XLogP2.79
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate (CID 15115687) is [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate is COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate?
The InChIKey is BBOXELFKVACYEU-XBZNOJLSSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-15-4-8-17(9-5-15)26(33)37-21-19(12-32)36-25(22(21)38-27(34)18-10-6-16(2)7-11-18)31-14-30-20-23(31)28-13-29-24(20)35-3/h4-11,13-14,19,21-22,25,32H,12H2,1-3H3/t19-,21-,22+,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate?
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate has a molecular weight of 518.53 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 15115687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).