[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate

C34H30N4O8 — CID 135409656

IUPAC[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H30N4O8/c1-19-4-10-22(11-5-19)32(40)43-16-25-27(45-33(41)23-12-6-20(2)7-13-23)28(46-34(42)24-14-8-21(3)9-15-24)31(44-25)38-18-37-26-29(38)35-17-36-30(26)39/h4-15,17-18,25,27-28,31H,16H2,1-3H3,(H,35,36,39)/t25-,27-,28-,31-/m1/s1
InChIKeyGCGMBRQBRLQAFP-QWOIFIOOSA-N
MW622.63 g/mol
LogP4.25
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 135409656) has the molecular formula C34H30N4O8 and a molecular weight of 622.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID135409656
Molecular FormulaC34H30N4O8
Molecular Weight622.63 g/mol
Exact Mass622.21
IUPAC Name[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H30N4O8/c1-19-4-10-22(11-5-19)32(40)43-16-25-27(45-33(41)23-12-6-20(2)7-13-23)28(46-34(42)24-14-8-21(3)9-15-24)31(44-25)38-18-37-26-29(38)35-17-36-30(26)39/h4-15,17-18,25,27-28,31H,16H2,1-3H3,(H,35,36,39)/t25-,27-,28-,31-/m1/s1
InChIKeyGCGMBRQBRLQAFP-QWOIFIOOSA-N
XLogP4.25
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate
CID 135528235
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2S,3R,4R,5S)-3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
CID 136811073
[3,4-bis(cyclohexylcarbamoyloxy)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl N-cyclohexylcarbamate
CID 135431312
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(3aR,4R,6R,6aR)-4-(6-oxo-1H-purin-9-yl)-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137138635
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 135409656) is [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is GCGMBRQBRLQAFP-QWOIFIOOSA-N. The full InChI is InChI=1S/C34H30N4O8/c1-19-4-10-22(11-5-19)32(40)43-16-25-27(45-33(41)23-12-6-20(2)7-13-23)28(46-34(42)24-14-8-21(3)9-15-24)31(44-25)38-18-37-26-29(38)35-17-36-30(26)39/h4-15,17-18,25,27-28,31H,16H2,1-3H3,(H,35,36,39)/t25-,27-,28-,31-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 622.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 135409656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).