magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate

C25H40MgN4O4 — CID 6433486

IUPACmagnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate
SMILESCCCCCCC/C=C\CCCCCCCCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.[Mg+2]
InChIInChI=1S/C18H34O2.C7H8N4O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h8-9H,2-7,10-17H2,1H3,(H,19,20);3H,1-2H3,(H,9,12,13);/q;;+2/p-2/b9-8-;;
InChIKeyFORQFXHCWZQDEZ-ULDSSAIZSA-L
MW484.92 g/mol
LogP3.13
Rot. Bonds15

About magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate

magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate (PubChem CID 6433486) has the molecular formula C25H40MgN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate.

Molecular Properties

Compound Namemagnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate
PubChem CID6433486
Molecular FormulaC25H40MgN4O4
Molecular Weight484.92 g/mol
Exact Mass484.29
IUPAC Namemagnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate
SMILESCCCCCCC/C=C\CCCCCCCCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.[Mg+2]
InChIInChI=1S/C18H34O2.C7H8N4O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h8-9H,2-7,10-17H2,1H3,(H,19,20);3H,1-2H3,(H,9,12,13);/q;;+2/p-2/b9-8-;;
InChIKeyFORQFXHCWZQDEZ-ULDSSAIZSA-L
XLogP3.13
TPSA115.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate 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

magnesium;iron(2+);tetrakis((Z)-octadec-9-enoate)
CID 173033354
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845

Frequently Asked Questions

What is the IUPAC name of magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate?
The IUPAC name of magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate (CID 6433486) is magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate.
What is the SMILES notation for magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate?
The canonical SMILES for magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate is CCCCCCC/C=C\CCCCCCCCC(=O)[O-].Cn1cnc2c1c([O-])nc(=O)n2C.[Mg+2].
What is the InChIKey of magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate?
The InChIKey is FORQFXHCWZQDEZ-ULDSSAIZSA-L. The full InChI is InChI=1S/C18H34O2.C7H8N4O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h8-9H,2-7,10-17H2,1H3,(H,19,20);3H,1-2H3,(H,9,12,13);/q;;+2/p-2/b9-8-;;.
What are the key properties of magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate?
magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate has a molecular weight of 484.92 g/mol, XLogP of 3.13, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3,7-dimethyl-2-oxopurin-6-olate;(Z)-octadec-10-enoate is sourced from PubChem (CID 6433486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).