(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione

C17H24N4O6 — CID 175477848

IUPAC(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H20N4O2.C4H4O4/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;5-3(6)1-2-4(7)8/h9H,4-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYYPCNXUFYIOHHY-BTJKTKAUSA-N
MW380.40 g/mol
LogP0.73
Rot. Bonds7

About (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione

(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione (PubChem CID 175477848) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
PubChem CID175477848
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H20N4O2.C4H4O4/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;5-3(6)1-2-4(7)8/h9H,4-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYYPCNXUFYIOHHY-BTJKTKAUSA-N
XLogP0.73
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione 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

3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-hexylacetamide
CID 18975568

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione?
The IUPAC name of (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione (CID 175477848) is (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione is CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione?
The InChIKey is YYPCNXUFYIOHHY-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H20N4O2.C4H4O4/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;5-3(6)1-2-4(7)8/h9H,4-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione?
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione has a molecular weight of 380.40 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 175477848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).