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

C9H10N4O3 — CID 135899066

IUPAC9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione
SMILESCC(=O)CCn1c(=O)[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C9H10N4O3/c1-5(14)2-3-13-7-6(12-9(13)16)8(15)11-4-10-7/h4H,2-3H2,1H3,(H,12,16)(H,10,11,15)
InChIKeyVRZUMXVEBDYPIV-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.61
Rot. Bonds3

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

9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione (PubChem CID 135899066) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione
PubChem CID135899066
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione
SMILESCC(=O)CCn1c(=O)[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C9H10N4O3/c1-5(14)2-3-13-7-6(12-9(13)16)8(15)11-4-10-7/h4H,2-3H2,1H3,(H,12,16)(H,10,11,15)
InChIKeyVRZUMXVEBDYPIV-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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Related Compounds

Caffeine bromide
CID 21966
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
CID 22181
Caffeine, monohydriodide
CID 28309
1-(3-Oxobutyl)-7,9-dihydropurine-6,8-dione
CID 24862007
2-Amino-9-hexyl-1,7-dihydropurine-6,8-dione
CID 135415605
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
CID 135415606
Purine, 6,8-dihydroxy-9-methyl-
CID 135755327
7-(4,4,4-Trifluorobutyl)-1,9-dihydropurine-6,8-dione
CID 176101528
1,3-dimethyl-7H-purin-7-ium-2,6-dione
CID 142299931
3,3,7,7-Tetramethylpurine-3,7-diium-2,6-dione
CID 53753917
N-(2-oxo-1,3,4,7-tetrahydropurin-6-yl)propanamide
CID 123968700
2-amino-9-propyl-7,8-dihydro-1H-purin-6-one
CID 135773303

Frequently Asked Questions

What is the IUPAC name of 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione?
The IUPAC name of 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione (CID 135899066) is 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione is CC(=O)CCn1c(=O)[nH]c2c(=O)[nH]cnc21.
What is the InChIKey of 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione?
The InChIKey is VRZUMXVEBDYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-5(14)2-3-13-7-6(12-9(13)16)8(15)11-4-10-7/h4H,2-3H2,1H3,(H,12,16)(H,10,11,15).
What are the key properties of 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione?
9-(3-oxobutyl)-1,7-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 9-(3-oxobutyl)-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 135899066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).