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

C20H19BrN4O3 — CID 10646889

IUPAC8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O
InChIInChI=1S/C20H19BrN4O3/c1-3-10-25-19(27)17-18(24(20(25)28)11-5-12-26)22-16(23(17)2)9-8-14-6-4-7-15(21)13-14/h1,4,6-9,13,26H,5,10-12H2,2H3/b9-8+
InChIKeyDPSACRPAGXGNKE-CMDGGOBGSA-N
MW443.30 g/mol
LogP1.85
Rot. Bonds6

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

8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 10646889) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID10646889
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O
InChIInChI=1S/C20H19BrN4O3/c1-3-10-25-19(27)17-18(24(20(25)28)11-5-12-26)22-16(23(17)2)9-8-14-6-4-7-15(21)13-14/h1,4,6-9,13,26H,5,10-12H2,2H3/b9-8+
InChIKeyDPSACRPAGXGNKE-CMDGGOBGSA-N
XLogP1.85
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 10646889) is 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O.
What is the InChIKey of 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is DPSACRPAGXGNKE-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-3-10-25-19(27)17-18(24(20(25)28)11-5-12-26)22-16(23(17)2)9-8-14-6-4-7-15(21)13-14/h1,4,6-9,13,26H,5,10-12H2,2H3/b9-8+.
What are the key properties of 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 443.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-hydroxypropyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 10646889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).