2-amino-9-(4-hydroxybutyl)-1H-purin-6-one

C9H13N5O2 — CID 135433410

IUPAC2-amino-9-(4-hydroxybutyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCCO)c(=O)[nH]1
InChIInChI=1S/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16)
InChIKeyDVQJDXCYEPGOCF-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.53
Rot. Bonds4

About 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one

2-amino-9-(4-hydroxybutyl)-1H-purin-6-one (PubChem CID 135433410) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(4-hydroxybutyl)-1H-purin-6-one
PubChem CID135433410
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-amino-9-(4-hydroxybutyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCCO)c(=O)[nH]1
InChIInChI=1S/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16)
InChIKeyDVQJDXCYEPGOCF-UHFFFAOYSA-N
XLogP-0.53
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 135398513
Ganciclovir
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Penciclovir
CID 135398748
Deoxyguanosine
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Didanosine
CID 135398739
Etofylline
CID 1892
7-Methylguanine
CID 135398679
Lobucavir
CID 135413519
P-((2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethoxy)methyl)phosphonic acid
CID 135409438
2-Amino-9-((Z)-(2,2-bis(hydroxymethyl)cyclopropylidene)methyl)-1,9-dihydro-6H-purin-6-one
CID 135409256
Desoxyguanosine
CID 135402018
9-Methylguanine
CID 135403591

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one (CID 135433410) is 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one is Nc1nc2c(ncn2CCCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one?
The InChIKey is DVQJDXCYEPGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16).
What are the key properties of 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one?
2-amino-9-(4-hydroxybutyl)-1H-purin-6-one has a molecular weight of 223.24 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(4-hydroxybutyl)-1H-purin-6-one is sourced from PubChem (CID 135433410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).