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

C29H28N8O5 — CID 91400164

IUPAC1-[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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCn2c(Cc3c[nH]c4ccccc34)c(O)n(-c3ccccc3)c2=O)C(O)[C@H]1O
InChIInChI=1S/C29H28N8O5/c30-25-22-26(33-14-32-25)36(15-34-22)28-24(39)23(38)21(42-28)10-11-35-20(12-16-13-31-19-9-5-4-8-18(16)19)27(40)37(29(35)41)17-6-2-1-3-7-17/h1-9,13-15,21,23-24,28,31,38-40H,10-12H2,(H2,30,32,33)/t21-,23?,24-,28-/m1/s1
InChIKeyIIVXAGFCJGXIBZ-GDMNAUJJSA-N
MW568.59 g/mol
LogP1.85
Rot. Bonds7

About 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

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 (PubChem CID 91400164) has the molecular formula C29H28N8O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID91400164
Molecular FormulaC29H28N8O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Name1-[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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCn2c(Cc3c[nH]c4ccccc34)c(O)n(-c3ccccc3)c2=O)C(O)[C@H]1O
InChIInChI=1S/C29H28N8O5/c30-25-22-26(33-14-32-25)36(15-34-22)28-24(39)23(38)21(42-28)10-11-35-20(12-16-13-31-19-9-5-4-8-18(16)19)27(40)37(29(35)41)17-6-2-1-3-7-17/h1-9,13-15,21,23-24,28,31,38-40H,10-12H2,(H2,30,32,33)/t21-,23?,24-,28-/m1/s1
InChIKeyIIVXAGFCJGXIBZ-GDMNAUJJSA-N
XLogP1.85
TPSA182.26 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 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

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid
CID 11605556
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
CID 44593535
(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
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid
CID 76902571
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCn2c(Cc3c[nH]c4ccccc34)c(O)n(-c3ccccc3)c2=O)C(O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is IIVXAGFCJGXIBZ-GDMNAUJJSA-N. The full InChI is InChI=1S/C29H28N8O5/c30-25-22-26(33-14-32-25)36(15-34-22)28-24(39)23(38)21(42-28)10-11-35-20(12-16-13-31-19-9-5-4-8-18(16)19)27(40)37(29(35)41)17-6-2-1-3-7-17/h1-9,13-15,21,23-24,28,31,38-40H,10-12H2,(H2,30,32,33)/t21-,23?,24-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 568.59 g/mol, XLogP of 1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91400164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).