1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione

C17H21N5O3 — CID 4268215

IUPAC1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIInChI=1S/C17H21N5O3/c1-11(23)9-18-16-19-14-13(20(16)2)15(24)22(17(25)21(14)3)10-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)
InChIKeyMMBOGZMKKJDFKV-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.27
Rot. Bonds5

About 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione

1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 4268215) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID4268215
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C
InChIInChI=1S/C17H21N5O3/c1-11(23)9-18-16-19-14-13(20(16)2)15(24)22(17(25)21(14)3)10-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)
InChIKeyMMBOGZMKKJDFKV-UHFFFAOYSA-N
XLogP0.27
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione (CID 4268215) is 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione is CC(O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C.
What is the InChIKey of 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is MMBOGZMKKJDFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(23)9-18-16-19-14-13(20(16)2)15(24)22(17(25)21(14)3)10-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione?
1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 4268215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).