1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione

C26H34N8O5 — CID 91989751

IUPAC1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C26H34N8O5/c1-17(10-6-8-12-33-23(36)19-21(27-15-29(19)2)31(4)25(33)38)14-18(35)11-7-9-13-34-24(37)20-22(28-16-30(20)3)32(5)26(34)39/h14-16H,6-13H2,1-5H3
InChIKeyJZAQVESYNLRDBT-UHFFFAOYSA-N
MW538.61 g/mol
LogP0.74
Rot. Bonds11

About 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione

1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 91989751) has the molecular formula C26H34N8O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
PubChem CID91989751
Molecular FormulaC26H34N8O5
Molecular Weight538.61 g/mol
Exact Mass538.27
IUPAC Name1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C26H34N8O5/c1-17(10-6-8-12-33-23(36)19-21(27-15-29(19)2)31(4)25(33)38)14-18(35)11-7-9-13-34-24(37)20-22(28-16-30(20)3)32(5)26(34)39/h14-16H,6-13H2,1-5H3
InChIKeyJZAQVESYNLRDBT-UHFFFAOYSA-N
XLogP0.74
TPSA140.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde
CID 145237806
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420

Frequently Asked Questions

What is the IUPAC name of 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione (CID 91989751) is 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione is CC(=CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is JZAQVESYNLRDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O5/c1-17(10-6-8-12-33-23(36)19-21(27-15-29(19)2)31(4)25(33)38)14-18(35)11-7-9-13-34-24(37)20-22(28-16-30(20)3)32(5)26(34)39/h14-16H,6-13H2,1-5H3.
What are the key properties of 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione?
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 538.61 g/mol, XLogP of 0.74, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 91989751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).