(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate

C14H14N4O4 — CID 134090427

IUPAC(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
SMILESCC(=O)OCc1ccn2c(c1)nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H14N4O4/c1-8(19)22-7-9-4-5-18-10(6-9)15-12-11(18)13(20)17(3)14(21)16(12)2/h4-6H,7H2,1-3H3
InChIKeyQKKFOGLMNBVETD-UHFFFAOYSA-N
MW302.29 g/mol
LogP-0.05
Rot. Bonds2

About (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate

(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate (PubChem CID 134090427) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate.

Molecular Properties

Compound Name(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
PubChem CID134090427
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
SMILESCC(=O)OCc1ccn2c(c1)nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H14N4O4/c1-8(19)22-7-9-4-5-18-10(6-9)15-12-11(18)13(20)17(3)14(21)16(12)2/h4-6H,7H2,1-3H3
InChIKeyQKKFOGLMNBVETD-UHFFFAOYSA-N
XLogP-0.05
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
CID 13142807
12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142805
12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142798
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
8-chloro-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
CID 121215825
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate
CID 15673473
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
CID 13142789
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate?
The IUPAC name of (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate (CID 134090427) is (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate.
What is the SMILES notation for (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate?
The canonical SMILES for (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate is CC(=O)OCc1ccn2c(c1)nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate?
The InChIKey is QKKFOGLMNBVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-8(19)22-7-9-4-5-18-10(6-9)15-12-11(18)13(20)17(3)14(21)16(12)2/h4-6H,7H2,1-3H3.
What are the key properties of (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate?
(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate has a molecular weight of 302.29 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate is sourced from PubChem (CID 134090427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).