3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione

C15H22N4O2 — CID 67585182

IUPAC3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
SMILESCC/C=C\CCCCCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C15H22N4O2/c1-3-4-5-6-7-8-9-10-19-14(20)12-13(17-11-16-12)18(2)15(19)21/h4-5,11H,3,6-10H2,1-2H3,(H,16,17)/b5-4-
InChIKeyDJKOTZISWVNWSK-PLNGDYQASA-N
MW290.37 g/mol
LogP1.95
Rot. Bonds7

About 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione

3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione (PubChem CID 67585182) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
PubChem CID67585182
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
SMILESCC/C=C\CCCCCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C15H22N4O2/c1-3-4-5-6-7-8-9-10-19-14(20)12-13(17-11-16-12)18(2)15(19)21/h4-5,11H,3,6-10H2,1-2H3,(H,16,17)/b5-4-
InChIKeyDJKOTZISWVNWSK-PLNGDYQASA-N
XLogP1.95
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Theophylline
CID 2153
Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
Pentifylline
CID 70569
Gsk-256073
CID 46215799
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
3,9-Dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
CID 86344
Theophylline, 8-hexyl-
CID 79481
1,3-Dibutylxanthine
CID 101421
3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 350767
1-Propylxanthine
CID 128525
1,3-Dipropylxanthine
CID 169317

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione (CID 67585182) is 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione is CC/C=C\CCCCCn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione?
The InChIKey is DJKOTZISWVNWSK-PLNGDYQASA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-4-5-6-7-8-9-10-19-14(20)12-13(17-11-16-12)18(2)15(19)21/h4-5,11H,3,6-10H2,1-2H3,(H,16,17)/b5-4-.
What are the key properties of 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione?
3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione has a molecular weight of 290.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione is sourced from PubChem (CID 67585182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).