8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C23H24ClN5O4 — CID 981025

IUPAC8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccc3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H24ClN5O4/c1-27-20-19(21(31)28(2)23(27)32)29(22(26-20)25-12-15-6-4-3-5-7-15)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyNPQUYHCCVTVAFY-QGZVFWFLSA-N
MW469.93 g/mol
LogP2.14
Rot. Bonds8

About 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 981025) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID981025
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccc3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H24ClN5O4/c1-27-20-19(21(31)28(2)23(27)32)29(22(26-20)25-12-15-6-4-3-5-7-15)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyNPQUYHCCVTVAFY-QGZVFWFLSA-N
XLogP2.14
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 981025) is 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccccc3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NPQUYHCCVTVAFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-27-20-19(21(31)28(2)23(27)32)29(22(26-20)25-12-15-6-4-3-5-7-15)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 469.93 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 981025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).