3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

C20H20N4O4 — CID 10571809

IUPAC3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCO)c1=O
InChIInChI=1S/C20H20N4O4/c1-4-10-24-19(26)17-18(23(11-12-25)20(24)27)21-16(22(17)2)9-8-14-6-5-7-15(13-14)28-3/h1,5-9,13,25H,10-12H2,2-3H3/b9-8+
InChIKeyPKIXGFKHUAYVRR-CMDGGOBGSA-N
MW380.40 g/mol
LogP0.70
Rot. Bonds6

About 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 10571809) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID10571809
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCO)c1=O
InChIInChI=1S/C20H20N4O4/c1-4-10-24-19(26)17-18(23(11-12-25)20(24)27)21-16(22(17)2)9-8-14-6-5-7-15(13-14)28-3/h1,5-9,13,25H,10-12H2,2-3H3/b9-8+
InChIKeyPKIXGFKHUAYVRR-CMDGGOBGSA-N
XLogP0.70
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
Msx-3
CID 10256041
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 10571809) is 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCO)c1=O.
What is the InChIKey of 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is PKIXGFKHUAYVRR-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-10-24-19(26)17-18(23(11-12-25)20(24)27)21-16(22(17)2)9-8-14-6-5-7-15(13-14)28-3/h1,5-9,13,25H,10-12H2,2-3H3/b9-8+.
What are the key properties of 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione?
3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 380.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 10571809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).