(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid

C10H10F2N4O4 — CID 118471953

IUPAC(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C(F)F
InChIInChI=1S/C10H10F2N4O4/c1-4(8(18)19)15-3-13-6-5(15)7(17)14(2)10(20)16(6)9(11)12/h3-4,9H,1-2H3,(H,18,19)/t4-/m0/s1
InChIKeyJIMNHHWJLIYMHT-BYPYZUCNSA-N
MW288.21 g/mol
LogP-0.06
Rot. Bonds3

About (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid

(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid (PubChem CID 118471953) has the molecular formula C10H10F2N4O4 and a molecular weight of 288.21 g/mol. Its IUPAC name is (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid
PubChem CID118471953
Molecular FormulaC10H10F2N4O4
Molecular Weight288.21 g/mol
Exact Mass288.07
IUPAC Name(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C(F)F
InChIInChI=1S/C10H10F2N4O4/c1-4(8(18)19)15-3-13-6-5(15)7(17)14(2)10(20)16(6)9(11)12/h3-4,9H,1-2H3,(H,18,19)/t4-/m0/s1
InChIKeyJIMNHHWJLIYMHT-BYPYZUCNSA-N
XLogP-0.06
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
CID 145188712
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
(2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoic acid
CID 118970261
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 23455185
7-(1-aminopropan-2-yl)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82465688
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid (CID 118471953) is (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid is C[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C(F)F.
What is the InChIKey of (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid?
The InChIKey is JIMNHHWJLIYMHT-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H10F2N4O4/c1-4(8(18)19)15-3-13-6-5(15)7(17)14(2)10(20)16(6)9(11)12/h3-4,9H,1-2H3,(H,18,19)/t4-/m0/s1.
What are the key properties of (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid?
(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid has a molecular weight of 288.21 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid is sourced from PubChem (CID 118471953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).