ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate

C20H22N4O5 — CID 93329663

IUPACethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
SMILESC=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C20H22N4O5/c1-5-10-22-18(25)16-17(21-12-23(16)13(3)19(26)29-6-2)24(20(22)27)14-8-7-9-15(11-14)28-4/h5,7-9,11-13H,1,6,10H2,2-4H3/t13-/m1/s1
InChIKeyDWGLPQINGLJJTD-CYBMUJFWSA-N
MW398.42 g/mol
LogP1.67
Rot. Bonds7

About ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate

ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate (PubChem CID 93329663) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
PubChem CID93329663
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
SMILESC=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C20H22N4O5/c1-5-10-22-18(25)16-17(21-12-23(16)13(3)19(26)29-6-2)24(20(22)27)14-8-7-9-15(11-14)28-4/h5,7-9,11-13H,1,6,10H2,2-4H3/t13-/m1/s1
InChIKeyDWGLPQINGLJJTD-CYBMUJFWSA-N
XLogP1.67
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061359
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061347
ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate (CID 93329663) is ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate is C=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
The InChIKey is DWGLPQINGLJJTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-10-22-18(25)16-17(21-12-23(16)13(3)19(26)29-6-2)24(20(22)27)14-8-7-9-15(11-14)28-4/h5,7-9,11-13H,1,6,10H2,2-4H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate?
ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate has a molecular weight of 398.42 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate is sourced from PubChem (CID 93329663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).