2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate

C14H20N4O4 — CID 15673473

IUPAC2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate
SMILESCCC(COC(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C14H20N4O4/c1-6-9(7-22-8(2)19)11-15-12-10(16(11)3)13(20)18(5)14(21)17(12)4/h9H,6-7H2,1-5H3
InChIKeyRKMHBRWOVHQQAF-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.03
Rot. Bonds4

About 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate

2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate (PubChem CID 15673473) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate.

Molecular Properties

Compound Name2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate
PubChem CID15673473
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate
SMILESCCC(COC(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C14H20N4O4/c1-6-9(7-22-8(2)19)11-15-12-10(16(11)3)13(20)18(5)14(21)17(12)4/h9H,6-7H2,1-5H3
InChIKeyRKMHBRWOVHQQAF-UHFFFAOYSA-N
XLogP0.03
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
1-(2-aminobutyl)-3-ethyl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466246
ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
CID 58526534
methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
CID 14261748
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione
CID 6995666
(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
CID 134090427
7-(2-amino-2-methylpropyl)-1,3-dimethyl-8-propan-2-ylpurine-2,6-dione
CID 82465736

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate?
The IUPAC name of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate (CID 15673473) is 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate.
What is the SMILES notation for 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate?
The canonical SMILES for 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate is CCC(COC(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate?
The InChIKey is RKMHBRWOVHQQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-6-9(7-22-8(2)19)11-15-12-10(16(11)3)13(20)18(5)14(21)17(12)4/h9H,6-7H2,1-5H3.
What are the key properties of 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate?
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate has a molecular weight of 308.34 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate is sourced from PubChem (CID 15673473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).