[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

C35H32N4O8 — CID 15115669

IUPAC[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C35H32N4O8/c1-20-5-11-23(12-6-20)33(40)44-17-26-28(46-34(41)24-13-7-21(2)8-14-24)29(47-35(42)25-15-9-22(3)10-16-25)32(45-26)39-19-38-27-30(39)36-18-37-31(27)43-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1
InChIKeyIZAFKVHSLQQQDE-NFFKMHHLSA-N
MW636.66 g/mol
LogP4.97
Rot. Bonds9

About [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 15115669) has the molecular formula C35H32N4O8 and a molecular weight of 636.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID15115669
Molecular FormulaC35H32N4O8
Molecular Weight636.66 g/mol
Exact Mass636.22
IUPAC Name[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C35H32N4O8/c1-20-5-11-23(12-6-20)33(40)44-17-26-28(46-34(41)24-13-7-21(2)8-14-24)29(47-35(42)25-15-9-22(3)10-16-25)32(45-26)39-19-38-27-30(39)36-18-37-31(27)43-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1
InChIKeyIZAFKVHSLQQQDE-NFFKMHHLSA-N
XLogP4.97
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (CID 15115669) is [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is IZAFKVHSLQQQDE-NFFKMHHLSA-N. The full InChI is InChI=1S/C35H32N4O8/c1-20-5-11-23(12-6-20)33(40)44-17-26-28(46-34(41)24-13-7-21(2)8-14-24)29(47-35(42)25-15-9-22(3)10-16-25)32(45-26)39-19-38-27-30(39)36-18-37-31(27)43-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 636.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 15115669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).