2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one

C9H15N5O3 — CID 135753904

IUPAC2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2C(O)CCCO
InChIInChI=1S/C9H15N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)5(16)2-1-3-15/h5,11,15-16H,1-4H2,(H3,10,12,13,17)
InChIKeyKNGLLPCWQBDGJD-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.37
Rot. Bonds4

About 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one

2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one (PubChem CID 135753904) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one
PubChem CID135753904
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2C(O)CCCO
InChIInChI=1S/C9H15N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)5(16)2-1-3-15/h5,11,15-16H,1-4H2,(H3,10,12,13,17)
InChIKeyKNGLLPCWQBDGJD-UHFFFAOYSA-N
XLogP-1.37
TPSA127.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one (CID 135753904) is 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one is Nc1nc2c(c(=O)[nH]1)NCN2C(O)CCCO.
What is the InChIKey of 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one?
The InChIKey is KNGLLPCWQBDGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)5(16)2-1-3-15/h5,11,15-16H,1-4H2,(H3,10,12,13,17).
What are the key properties of 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one?
2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one has a molecular weight of 241.25 g/mol, XLogP of -1.37, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1,4-dihydroxybutyl)-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 135753904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).