9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione

C17H30N4O4 — CID 67735583

IUPAC9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCC(CCC(O)C(C)(C)O)CCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C17H30N4O4/c1-11(6-7-12(22)17(2,3)25)8-9-21-10-19(4)13-14(23)18-16(24)20(5)15(13)21/h11-12,22,25H,6-10H2,1-5H3,(H,18,23,24)
InChIKeyJUYOUKYRQLWTNX-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.23
Rot. Bonds7

About 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione

9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 67735583) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID67735583
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCC(CCC(O)C(C)(C)O)CCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C17H30N4O4/c1-11(6-7-12(22)17(2,3)25)8-9-21-10-19(4)13-14(23)18-16(24)20(5)15(13)21/h11-12,22,25H,6-10H2,1-5H3,(H,18,23,24)
InChIKeyJUYOUKYRQLWTNX-UHFFFAOYSA-N
XLogP0.23
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione (CID 67735583) is 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione is CC(CCC(O)C(C)(C)O)CCN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is JUYOUKYRQLWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-11(6-7-12(22)17(2,3)25)8-9-21-10-19(4)13-14(23)18-16(24)20(5)15(13)21/h11-12,22,25H,6-10H2,1-5H3,(H,18,23,24).
What are the key properties of 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione?
9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 354.45 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 67735583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).