7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione

C21H19BrN4O4 — CID 90403784

IUPAC7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H19BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,27H,11-12H2,1-2H3
InChIKeyLCFZVUUFPCKPBF-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.53
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403784) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
PubChem CID90403784
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H19BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,27H,11-12H2,1-2H3
InChIKeyLCFZVUUFPCKPBF-UHFFFAOYSA-N
XLogP2.53
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (CID 90403784) is 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LCFZVUUFPCKPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,27H,11-12H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 471.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).