1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H22N4O4 — CID 126752278

IUPAC1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(O)C(O)CCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-11,18-19H,4-6H2,1-3H3
InChIKeyCTDOCKDAXVGAEW-UHFFFAOYSA-N
MW298.34 g/mol
LogP-0.93
Rot. Bonds5

About 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 126752278) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID126752278
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(O)C(O)CCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-11,18-19H,4-6H2,1-3H3
InChIKeyCTDOCKDAXVGAEW-UHFFFAOYSA-N
XLogP-0.93
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 126752278) is 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CC(O)C(O)CCCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is CTDOCKDAXVGAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-11,18-19H,4-6H2,1-3H3.
What are the key properties of 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 298.34 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 126752278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).