7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione

C24H26N4O4 — CID 2815004

IUPAC7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(COCc2ccccc2)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H26N4O4/c1-26-22-21(23(29)27(2)24(26)30)28(17-25-22)13-20(32-15-19-11-7-4-8-12-19)16-31-14-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3
InChIKeyQISOOLBEBNJJEV-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.24
Rot. Bonds9

About 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione

7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2815004) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2815004
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(COCc2ccccc2)OCc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H26N4O4/c1-26-22-21(23(29)27(2)24(26)30)28(17-25-22)13-20(32-15-19-11-7-4-8-12-19)16-31-14-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3
InChIKeyQISOOLBEBNJJEV-UHFFFAOYSA-N
XLogP2.24
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 2815004) is 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(COCc2ccccc2)OCc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is QISOOLBEBNJJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-26-22-21(23(29)27(2)24(26)30)28(17-25-22)13-20(32-15-19-11-7-4-8-12-19)16-31-14-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3.
What are the key properties of 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione?
7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3-bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2815004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).