8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C24H27N5O4 — CID 980714

IUPAC8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccccc1OC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H27N5O4/c1-16-9-7-8-12-19(16)33-15-18(30)14-29-20-21(27(2)24(32)28(3)22(20)31)26-23(29)25-13-17-10-5-4-6-11-17/h4-12,18,30H,13-15H2,1-3H3,(H,25,26)/t18-/m1/s1
InChIKeyLKDAIIBQGRVJMS-GOSISDBHSA-N
MW449.51 g/mol
LogP1.79
Rot. Bonds8

About 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 980714) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID980714
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccccc1OC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H27N5O4/c1-16-9-7-8-12-19(16)33-15-18(30)14-29-20-21(27(2)24(32)28(3)22(20)31)26-23(29)25-13-17-10-5-4-6-11-17/h4-12,18,30H,13-15H2,1-3H3,(H,25,26)/t18-/m1/s1
InChIKeyLKDAIIBQGRVJMS-GOSISDBHSA-N
XLogP1.79
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.79
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)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 980714) is 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1ccccc1OC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LKDAIIBQGRVJMS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-16-9-7-8-12-19(16)33-15-18(30)14-29-20-21(27(2)24(32)28(3)22(20)31)26-23(29)25-13-17-10-5-4-6-11-17/h4-12,18,30H,13-15H2,1-3H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 449.51 g/mol, XLogP of 1.79, 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)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 980714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).