9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one

C9H12N4O3 — CID 136653530

IUPAC9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
SMILESCC(C(O)CO)n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C9H12N4O3/c1-5(6(15)2-14)13-4-12-7-8(13)10-3-11-9(7)16/h3-6,14-15H,2H2,1H3,(H,10,11,16)
InChIKeyOIUBMCJUWDDQIT-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.97
Rot. Bonds3

About 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one

9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one (PubChem CID 136653530) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
PubChem CID136653530
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
SMILESCC(C(O)CO)n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C9H12N4O3/c1-5(6(15)2-14)13-4-12-7-8(13)10-3-11-9(7)16/h3-6,14-15H,2H2,1H3,(H,10,11,16)
InChIKeyOIUBMCJUWDDQIT-UHFFFAOYSA-N
XLogP-0.97
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
9-[amino(methylamino)methyl]-1H-purin-6-one
CID 146555872
9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one
CID 135987617
9-methylphosphanyl-1H-purin-6-one
CID 168960021
9-ethyl-1H-purin-6-one
CID 135421831
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
CID 159981042
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 136797911

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one?
The IUPAC name of 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one (CID 136653530) is 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one.
What is the SMILES notation for 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one?
The canonical SMILES for 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one is CC(C(O)CO)n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one?
The InChIKey is OIUBMCJUWDDQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5(6(15)2-14)13-4-12-7-8(13)10-3-11-9(7)16/h3-6,14-15H,2H2,1H3,(H,10,11,16).
What are the key properties of 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one?
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one has a molecular weight of 224.22 g/mol, XLogP of -0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one is sourced from PubChem (CID 136653530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).