1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one

C34H32ClN7O5S — CID 123777657

IUPAC1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCn2c(O)c(Cc3ccccc3)n(Cc3ccccc3Sc3ccc(Cl)cc3)c2=O)[C@@H](O)C1O
InChIInChI=1S/C34H32ClN7O5S/c35-22-10-12-23(13-11-22)48-26-9-5-4-8-21(26)17-41-24(16-20-6-2-1-3-7-20)32(45)40(34(41)46)15-14-25-28(43)29(44)33(47-25)42-19-39-27-30(36)37-18-38-31(27)42/h1-13,18-19,25,28-29,33,43-45H,14-17H2,(H2,36,37,38)/t25-,28-,29?,33-/m1/s1
InChIKeyFCKHYQQLNQKYKT-UGACBRQMSA-N
MW686.19 g/mol
LogP4.23
Rot. Bonds10

About 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one

1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one (PubChem CID 123777657) has the molecular formula C34H32ClN7O5S and a molecular weight of 686.19 g/mol. Its IUPAC name is 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one.

Molecular Properties

Compound Name1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one
PubChem CID123777657
Molecular FormulaC34H32ClN7O5S
Molecular Weight686.19 g/mol
Exact Mass685.19
IUPAC Name1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCn2c(O)c(Cc3ccccc3)n(Cc3ccccc3Sc3ccc(Cl)cc3)c2=O)[C@@H](O)C1O
InChIInChI=1S/C34H32ClN7O5S/c35-22-10-12-23(13-11-22)48-26-9-5-4-8-21(26)17-41-24(16-20-6-2-1-3-7-20)32(45)40(34(41)46)15-14-25-28(43)29(44)33(47-25)42-19-39-27-30(36)37-18-38-31(27)42/h1-13,18-19,25,28-29,33,43-45H,14-17H2,(H2,36,37,38)/t25-,28-,29?,33-/m1/s1
InChIKeyFCKHYQQLNQKYKT-UGACBRQMSA-N
XLogP4.23
TPSA166.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.19
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-hydroxy-5-(1H-indol-3-ylmethyl)-3-phenylimidazol-2-one
CID 91400164
1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-5-benzyl-3-phenylimidazolidine-2,4-dione
CID 71158367
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol
CID 10407113
(2R,3R,4S)-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 155315103
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol
CID 130214947
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one?
The IUPAC name of 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one (CID 123777657) is 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one.
What is the SMILES notation for 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one?
The canonical SMILES for 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCn2c(O)c(Cc3ccccc3)n(Cc3ccccc3Sc3ccc(Cl)cc3)c2=O)[C@@H](O)C1O.
What is the InChIKey of 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one?
The InChIKey is FCKHYQQLNQKYKT-UGACBRQMSA-N. The full InChI is InChI=1S/C34H32ClN7O5S/c35-22-10-12-23(13-11-22)48-26-9-5-4-8-21(26)17-41-24(16-20-6-2-1-3-7-20)32(45)40(34(41)46)15-14-25-28(43)29(44)33(47-25)42-19-39-27-30(36)37-18-38-31(27)42/h1-13,18-19,25,28-29,33,43-45H,14-17H2,(H2,36,37,38)/t25-,28-,29?,33-/m1/s1.
What are the key properties of 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one?
1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one has a molecular weight of 686.19 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-benzyl-3-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]-5-hydroxyimidazol-2-one is sourced from PubChem (CID 123777657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).