9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one

C10H14N4O3 — CID 136805824

IUPAC9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CC(CO)CCO
InChIInChI=1S/C10H14N4O3/c15-2-1-7(4-16)3-14-6-13-8-9(14)11-5-12-10(8)17/h5-7,15-16H,1-4H2,(H,11,12,17)
InChIKeyPQWODGZZFOUBRF-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.89
Rot. Bonds5

About 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one

9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one (PubChem CID 136805824) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
PubChem CID136805824
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CC(CO)CCO
InChIInChI=1S/C10H14N4O3/c15-2-1-7(4-16)3-14-6-13-8-9(14)11-5-12-10(8)17/h5-7,15-16H,1-4H2,(H,11,12,17)
InChIKeyPQWODGZZFOUBRF-UHFFFAOYSA-N
XLogP-0.89
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9-ethyl-1H-purin-6-one
CID 135421831
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid
CID 137258661
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
CID 136653530
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977

Frequently Asked Questions

What is the IUPAC name of 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
The IUPAC name of 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one (CID 136805824) is 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one.
What is the SMILES notation for 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
The canonical SMILES for 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2CC(CO)CCO.
What is the InChIKey of 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
The InChIKey is PQWODGZZFOUBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-2-1-7(4-16)3-14-6-13-8-9(14)11-5-12-10(8)17/h5-7,15-16H,1-4H2,(H,11,12,17).
What are the key properties of 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one?
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one has a molecular weight of 238.25 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one is sourced from PubChem (CID 136805824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).