1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione

C12H19N5O3 — CID 121279243

IUPAC1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CNCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C12H19N5O3/c1-8(18)6-13-4-5-17-11(19)9-10(14-7-15(9)2)16(3)12(17)20/h7-8,13,18H,4-6H2,1-3H3
InChIKeyAABRBYABIFUFPP-UHFFFAOYSA-N
MW281.32 g/mol
LogP-1.60
Rot. Bonds5

About 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione

1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 121279243) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
PubChem CID121279243
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CNCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C12H19N5O3/c1-8(18)6-13-4-5-17-11(19)9-10(14-7-15(9)2)16(3)12(17)20/h7-8,13,18H,4-6H2,1-3H3
InChIKeyAABRBYABIFUFPP-UHFFFAOYSA-N
XLogP-1.60
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione (CID 121279243) is 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione is CC(O)CNCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is AABRBYABIFUFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8(18)6-13-4-5-17-11(19)9-10(14-7-15(9)2)16(3)12(17)20/h7-8,13,18H,4-6H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 281.32 g/mol, XLogP of -1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 121279243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).