1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione

C13H20N4O4 — CID 140984181

IUPAC1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(C(CCCO)CCCO)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H20N4O4/c1-16-11-10(14-8-15-11)12(20)17(13(16)21)9(4-2-6-18)5-3-7-19/h8-9,18-19H,2-7H2,1H3,(H,14,15)
InChIKeyPOVKGZDFQSYVTH-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.49
Rot. Bonds7

About 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione

1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione (PubChem CID 140984181) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione
PubChem CID140984181
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(C(CCCO)CCCO)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H20N4O4/c1-16-11-10(14-8-15-11)12(20)17(13(16)21)9(4-2-6-18)5-3-7-19/h8-9,18-19H,2-7H2,1H3,(H,14,15)
InChIKeyPOVKGZDFQSYVTH-UHFFFAOYSA-N
XLogP-0.49
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
CID 140574043
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
1-[1-[bis(2-methylpropyl)amino]-4-phenylmethoxybutyl]-3-methyl-7H-purine-2,6-dione
CID 141203229

Frequently Asked Questions

What is the IUPAC name of 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione (CID 140984181) is 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(C(CCCO)CCCO)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is POVKGZDFQSYVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-16-11-10(14-8-15-11)12(20)17(13(16)21)9(4-2-6-18)5-3-7-19/h8-9,18-19H,2-7H2,1H3,(H,14,15).
What are the key properties of 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione?
1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7-dihydroxyheptan-4-yl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 140984181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).