2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C12H14N4O5 — CID 4692441

IUPAC2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H14N4O5/c1-7(17)5-21-8(18)4-16-6-13-10-9(16)11(19)15(3)12(20)14(10)2/h6H,4-5H2,1-3H3
InChIKeyDMZNANPJCNZPER-UHFFFAOYSA-N
MW294.27 g/mol
LogP-1.43
Rot. Bonds4

About 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 4692441) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID4692441
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H14N4O5/c1-7(17)5-21-8(18)4-16-6-13-10-9(16)11(19)15(3)12(20)14(10)2/h6H,4-5H2,1-3H3
InChIKeyDMZNANPJCNZPER-UHFFFAOYSA-N
XLogP-1.43
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3340826
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
[2-[butyl(ethyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9289196
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9289191
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium
CID 165109860
O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate
CID 164960924

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 4692441) is 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is DMZNANPJCNZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-7(17)5-21-8(18)4-16-6-13-10-9(16)11(19)15(3)12(20)14(10)2/h6H,4-5H2,1-3H3.
What are the key properties of 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 294.27 g/mol, XLogP of -1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 4692441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).