8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C17H21N5O4 — CID 3154188

IUPAC8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCOc1ccccc1
InChIInChI=1S/C17H21N5O4/c1-21-14-13(15(24)20-17(21)25)22(16(19-14)18-8-5-10-23)9-11-26-12-6-3-2-4-7-12/h2-4,6-7,23H,5,8-11H2,1H3,(H,18,19)(H,20,24,25)
InChIKeyJWRJLEVTIFNKNR-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.30
Rot. Bonds8

About 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 3154188) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID3154188
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCOc1ccccc1
InChIInChI=1S/C17H21N5O4/c1-21-14-13(15(24)20-17(21)25)22(16(19-14)18-8-5-10-23)9-11-26-12-6-3-2-4-7-12/h2-4,6-7,23H,5,8-11H2,1H3,(H,18,19)(H,20,24,25)
InChIKeyJWRJLEVTIFNKNR-UHFFFAOYSA-N
XLogP0.30
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.30
H-Bond Donors ≤ 53
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 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 3154188) is 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2CCOc1ccccc1.
What is the InChIKey of 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is JWRJLEVTIFNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-21-14-13(15(24)20-17(21)25)22(16(19-14)18-8-5-10-23)9-11-26-12-6-3-2-4-7-12/h2-4,6-7,23H,5,8-11H2,1H3,(H,18,19)(H,20,24,25).
What are the key properties of 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).