9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one

C20H23N5O5 — CID 135737013

IUPAC9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12-,13-,15+,16+,19-/m0/s1
InChIKeyBQDSOBROADHSRZ-BRDQJBEXSA-N
MW413.43 g/mol
LogP-0.28
Rot. Bonds4

About 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one

9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one (PubChem CID 135737013) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one
PubChem CID135737013
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12-,13-,15+,16+,19-/m0/s1
InChIKeyBQDSOBROADHSRZ-BRDQJBEXSA-N
XLogP-0.28
TPSA136.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-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

9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774228
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774232
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-morpholin-4-yl-1H-purin-6-one
CID 135457092
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
CID 137230453
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135769272
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one (CID 135737013) is 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one is O=c1[nH]cnc2c1nc(N1CC[C@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one?
The InChIKey is BQDSOBROADHSRZ-BRDQJBEXSA-N. The full InChI is InChI=1S/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12-,13-,15+,16+,19-/m0/s1.
What are the key properties of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one?
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one has a molecular weight of 413.43 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135737013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).