ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C12H16N4O4 — CID 26433996

IUPACethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O4/c1-5-20-11(18)7(2)16-6-13-9-8(16)10(17)15(4)12(19)14(9)3/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyHYRISXJXPAFJIK-ZETCQYMHSA-N
MW280.28 g/mol
LogP-0.44
Rot. Bonds3

About ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 26433996) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID26433996
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O4/c1-5-20-11(18)7(2)16-6-13-9-8(16)10(17)15(4)12(19)14(9)3/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyHYRISXJXPAFJIK-ZETCQYMHSA-N
XLogP-0.44
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 26433996) is ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is HYRISXJXPAFJIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-5-20-11(18)7(2)16-6-13-9-8(16)10(17)15(4)12(19)14(9)3/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 280.28 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 26433996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).