1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione

C15H22N4O2 — CID 102386363

IUPAC1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione
SMILESCCC/C=C(/CCC)c1nc2[nH]c(=O)n(C)c(=O)c2n1C
InChIInChI=1S/C15H22N4O2/c1-5-7-9-10(8-6-2)13-16-12-11(18(13)3)14(20)19(4)15(21)17-12/h9H,5-8H2,1-4H3,(H,17,21)/b10-9-
InChIKeyPEZQDSJIGNGTMB-KTKRTIGZSA-N
MW290.37 g/mol
LogP1.94
Rot. Bonds5

About 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione

1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione (PubChem CID 102386363) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione
PubChem CID102386363
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione
SMILESCCC/C=C(/CCC)c1nc2[nH]c(=O)n(C)c(=O)c2n1C
InChIInChI=1S/C15H22N4O2/c1-5-7-9-10(8-6-2)13-16-12-11(18(13)3)14(20)19(4)15(21)17-12/h9H,5-8H2,1-4H3,(H,17,21)/b10-9-
InChIKeyPEZQDSJIGNGTMB-KTKRTIGZSA-N
XLogP1.94
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione?
The IUPAC name of 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione (CID 102386363) is 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione.
What is the SMILES notation for 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione?
The canonical SMILES for 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione is CCC/C=C(/CCC)c1nc2[nH]c(=O)n(C)c(=O)c2n1C.
What is the InChIKey of 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione?
The InChIKey is PEZQDSJIGNGTMB-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-5-7-9-10(8-6-2)13-16-12-11(18(13)3)14(20)19(4)15(21)17-12/h9H,5-8H2,1-4H3,(H,17,21)/b10-9-.
What are the key properties of 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione?
1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione has a molecular weight of 290.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-8-[(Z)-oct-4-en-4-yl]-3H-purine-2,6-dione is sourced from PubChem (CID 102386363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).