ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate

C19H19FN4O4 — CID 93329532

IUPACethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
SMILESC=CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OCC)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H19FN4O4/c1-4-10-22-17(25)15-16(21-11-23(15)12(3)18(26)28-5-2)24(19(22)27)14-8-6-13(20)7-9-14/h4,6-9,11-12H,1,5,10H2,2-3H3/t12-/m0/s1
InChIKeyGLLYOTCBODICET-LBPRGKRZSA-N
MW386.38 g/mol
LogP1.80
Rot. Bonds6

About ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate

ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate (PubChem CID 93329532) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
PubChem CID93329532
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Nameethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
SMILESC=CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OCC)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H19FN4O4/c1-4-10-22-17(25)15-16(21-11-23(15)12(3)18(26)28-5-2)24(19(22)27)14-8-6-13(20)7-9-14/h4,6-9,11-12H,1,5,10H2,2-3H3/t12-/m0/s1
InChIKeyGLLYOTCBODICET-LBPRGKRZSA-N
XLogP1.80
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 46061187
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061359
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419
ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate (CID 93329532) is ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate is C=CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)OCC)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
The InChIKey is GLLYOTCBODICET-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-4-10-22-17(25)15-16(21-11-23(15)12(3)18(26)28-5-2)24(19(22)27)14-8-6-13(20)7-9-14/h4,6-9,11-12H,1,5,10H2,2-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate has a molecular weight of 386.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate is sourced from PubChem (CID 93329532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).