5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one

C33H31N5O6 — CID 101091040

IUPAC5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one
SMILESCOc1ccc(-c2c(Cc3ccccc3)n3c(=O)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4nc3n2Cc2ccccc2)cc1
InChIInChI=1S/C33H31N5O6/c1-43-23-14-12-22(13-15-23)27-24(16-20-8-4-2-5-9-20)38-31(42)26-30(35-33(38)36(27)17-21-10-6-3-7-11-21)37(19-34-26)32-29(41)28(40)25(18-39)44-32/h2-15,19,25,28-29,32,39-41H,16-18H2,1H3/t25-,28-,29-,32-/m1/s1
InChIKeyOVEZQMFEVMQMFW-FANUBLADSA-N
MW593.64 g/mol
LogP2.77
Rot. Bonds8

About 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one

5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one (PubChem CID 101091040) has the molecular formula C33H31N5O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one
PubChem CID101091040
Molecular FormulaC33H31N5O6
Molecular Weight593.64 g/mol
Exact Mass593.23
IUPAC Name5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one
SMILESCOc1ccc(-c2c(Cc3ccccc3)n3c(=O)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4nc3n2Cc2ccccc2)cc1
InChIInChI=1S/C33H31N5O6/c1-43-23-14-12-22(13-15-23)27-24(16-20-8-4-2-5-9-20)38-31(42)26-30(35-33(38)36(27)17-21-10-6-3-7-11-21)37(19-34-26)32-29(41)28(40)25(18-39)44-32/h2-15,19,25,28-29,32,39-41H,16-18H2,1H3/t25-,28-,29-,32-/m1/s1
InChIKeyOVEZQMFEVMQMFW-FANUBLADSA-N
XLogP2.77
TPSA136.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10669579
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
CID 5257418
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844

Frequently Asked Questions

What is the IUPAC name of 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one?
The IUPAC name of 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one (CID 101091040) is 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one?
The canonical SMILES for 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one is COc1ccc(-c2c(Cc3ccccc3)n3c(=O)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4nc3n2Cc2ccccc2)cc1.
What is the InChIKey of 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one?
The InChIKey is OVEZQMFEVMQMFW-FANUBLADSA-N. The full InChI is InChI=1S/C33H31N5O6/c1-43-23-14-12-22(13-15-23)27-24(16-20-8-4-2-5-9-20)38-31(42)26-30(35-33(38)36(27)17-21-10-6-3-7-11-21)37(19-34-26)32-29(41)28(40)25(18-39)44-32/h2-15,19,25,28-29,32,39-41H,16-18H2,1H3/t25-,28-,29-,32-/m1/s1.
What are the key properties of 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one?
5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one has a molecular weight of 593.64 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibenzyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methoxyphenyl)imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 101091040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).