3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione

C15H24N4O4 — CID 3070272

IUPAC3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CCCC(O)CO)c(=O)c2c1ncn2C
InChIInChI=1S/C15H24N4O4/c1-3-4-7-18-13-12(17(2)10-16-13)14(22)19(15(18)23)8-5-6-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
InChIKeyDUTVLFGDRFPFIQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP-0.17
Rot. Bonds8

About 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione

3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione (PubChem CID 3070272) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
PubChem CID3070272
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CCCC(O)CO)c(=O)c2c1ncn2C
InChIInChI=1S/C15H24N4O4/c1-3-4-7-18-13-12(17(2)10-16-13)14(22)19(15(18)23)8-5-6-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
InChIKeyDUTVLFGDRFPFIQ-UHFFFAOYSA-N
XLogP-0.17
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione (CID 3070272) is 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione is CCCCn1c(=O)n(CCCC(O)CO)c(=O)c2c1ncn2C.
What is the InChIKey of 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione?
The InChIKey is DUTVLFGDRFPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-3-4-7-18-13-12(17(2)10-16-13)14(22)19(15(18)23)8-5-6-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3.
What are the key properties of 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione?
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione has a molecular weight of 324.38 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 3070272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).