(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate

C17H22N4O4 — CID 7503987

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1C
InChIInChI=1S/C17H22N4O4/c1-4-6-8-9-13(22)25-11-12-18-15-14(20(12)3)16(23)19-17(24)21(15)10-7-5-2/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,19,23,24)/b6-4+,9-8+
InChIKeyDYBWURSJRIGVKT-ICNYKPIKSA-N
MW346.39 g/mol
LogP1.40
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 7503987) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
PubChem CID7503987
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1C
InChIInChI=1S/C17H22N4O4/c1-4-6-8-9-13(22)25-11-12-18-15-14(20(12)3)16(23)19-17(24)21(15)10-7-5-2/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,19,23,24)/b6-4+,9-8+
InChIKeyDYBWURSJRIGVKT-ICNYKPIKSA-N
XLogP1.40
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7503979
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6211981
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate (CID 7503987) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is DYBWURSJRIGVKT-ICNYKPIKSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-4-6-8-9-13(22)25-11-12-18-15-14(20(12)3)16(23)19-17(24)21(15)10-7-5-2/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,19,23,24)/b6-4+,9-8+.
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 346.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7503987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).