1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C21H22N4O5 — CID 10024537

IUPAC1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESC#CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N4O5/c1-7-10-25-16(22-19-17(25)20(26)24(3)21(27)23(19)2)9-8-13-11-14(28-4)18(30-6)15(12-13)29-5/h1,8-9,11-12H,10H2,2-6H3/b9-8+
InChIKeyMJSUSVBRUNFWFR-CMDGGOBGSA-N
MW410.43 g/mol
LogP1.26
Rot. Bonds6

About 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 10024537) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID10024537
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESC#CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N4O5/c1-7-10-25-16(22-19-17(25)20(26)24(3)21(27)23(19)2)9-8-13-11-14(28-4)18(30-6)15(12-13)29-5/h1,8-9,11-12H,10H2,2-6H3/b9-8+
InChIKeyMJSUSVBRUNFWFR-CMDGGOBGSA-N
XLogP1.26
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 10024537) is 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is C#CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is MJSUSVBRUNFWFR-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-7-10-25-16(22-19-17(25)20(26)24(3)21(27)23(19)2)9-8-13-11-14(28-4)18(30-6)15(12-13)29-5/h1,8-9,11-12H,10H2,2-6H3/b9-8+.
What are the key properties of 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 410.43 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 10024537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).