1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione

C9H10N4O3 — CID 24862007

IUPAC1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione
SMILESCC(=O)CCn1cnc2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C9H10N4O3/c1-5(14)2-3-13-4-10-7-6(8(13)15)11-9(16)12-7/h4H,2-3H2,1H3,(H2,11,12,16)
InChIKeyPMNDTYDFQFLPGU-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.61
Rot. Bonds3

About 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione

1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione (PubChem CID 24862007) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione
PubChem CID24862007
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione
SMILESCC(=O)CCn1cnc2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C9H10N4O3/c1-5(14)2-3-13-4-10-7-6(8(13)15)11-9(16)12-7/h4H,2-3H2,1H3,(H2,11,12,16)
InChIKeyPMNDTYDFQFLPGU-UHFFFAOYSA-N
XLogP-0.61
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione?
The IUPAC name of 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione (CID 24862007) is 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione.
What is the SMILES notation for 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione?
The canonical SMILES for 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione is CC(=O)CCn1cnc2[nH]c(=O)[nH]c2c1=O.
What is the InChIKey of 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione?
The InChIKey is PMNDTYDFQFLPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-5(14)2-3-13-4-10-7-6(8(13)15)11-9(16)12-7/h4H,2-3H2,1H3,(H2,11,12,16).
What are the key properties of 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione?
1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione has a molecular weight of 222.20 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione is sourced from PubChem (CID 24862007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).