3,9-dimethyl-8-phenylmethoxypurine-2,6-dione

C14H14N4O3 — CID 10684604

IUPAC3,9-dimethyl-8-phenylmethoxypurine-2,6-dione
SMILESCn1c(OCc2ccccc2)nc2c(=O)[nH]c(=O)n(C)c21
InChIInChI=1S/C14H14N4O3/c1-17-12-10(11(19)16-13(17)20)15-14(18(12)2)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKeySVPUEOHRDLWOFR-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.54
Rot. Bonds3

About 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione

3,9-dimethyl-8-phenylmethoxypurine-2,6-dione (PubChem CID 10684604) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione.

Molecular Properties

Compound Name3,9-dimethyl-8-phenylmethoxypurine-2,6-dione
PubChem CID10684604
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3,9-dimethyl-8-phenylmethoxypurine-2,6-dione
SMILESCn1c(OCc2ccccc2)nc2c(=O)[nH]c(=O)n(C)c21
InChIInChI=1S/C14H14N4O3/c1-17-12-10(11(19)16-13(17)20)15-14(18(12)2)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20)
InChIKeySVPUEOHRDLWOFR-UHFFFAOYSA-N
XLogP0.54
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione?
The IUPAC name of 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione (CID 10684604) is 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione.
What is the SMILES notation for 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione?
The canonical SMILES for 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione is Cn1c(OCc2ccccc2)nc2c(=O)[nH]c(=O)n(C)c21.
What is the InChIKey of 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione?
The InChIKey is SVPUEOHRDLWOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-17-12-10(11(19)16-13(17)20)15-14(18(12)2)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,16,19,20).
What are the key properties of 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione?
3,9-dimethyl-8-phenylmethoxypurine-2,6-dione has a molecular weight of 286.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-8-phenylmethoxypurine-2,6-dione is sourced from PubChem (CID 10684604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).