3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione

C20H30N4O4 — CID 10500610

IUPAC3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
SMILESCC(=O)CCCCCn1c(=O)c2c(ncn2CCCCCC(C)=O)n(C)c1=O
InChIInChI=1S/C20H30N4O4/c1-15(25)10-6-4-8-12-23-14-21-18-17(23)19(27)24(20(28)22(18)3)13-9-5-7-11-16(2)26/h14H,4-13H2,1-3H3
InChIKeyMRAYRZWRLTWPEW-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.20
Rot. Bonds12

About 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione

3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione (PubChem CID 10500610) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
PubChem CID10500610
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
SMILESCC(=O)CCCCCn1c(=O)c2c(ncn2CCCCCC(C)=O)n(C)c1=O
InChIInChI=1S/C20H30N4O4/c1-15(25)10-6-4-8-12-23-14-21-18-17(23)19(27)24(20(28)22(18)3)13-9-5-7-11-16(2)26/h14H,4-13H2,1-3H3
InChIKeyMRAYRZWRLTWPEW-UHFFFAOYSA-N
XLogP2.20
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
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
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
CID 70053798

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione (CID 10500610) is 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione is CC(=O)CCCCCn1c(=O)c2c(ncn2CCCCCC(C)=O)n(C)c1=O.
What is the InChIKey of 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione?
The InChIKey is MRAYRZWRLTWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-15(25)10-6-4-8-12-23-14-21-18-17(23)19(27)24(20(28)22(18)3)13-9-5-7-11-16(2)26/h14H,4-13H2,1-3H3.
What are the key properties of 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione?
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione has a molecular weight of 390.48 g/mol, XLogP of 2.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione is sourced from PubChem (CID 10500610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).