8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C18H23N5O3 — CID 654310

IUPAC8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H23N5O3/c1-21-15-14(16(25)22(2)18(21)26)23(17(20-15)19-10-6-12-24)11-9-13-7-4-3-5-8-13/h3-5,7-8,24H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyHQJJNDKTTCRBSZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.47
Rot. Bonds7

About 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 654310) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID654310
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H23N5O3/c1-21-15-14(16(25)22(2)18(21)26)23(17(20-15)19-10-6-12-24)11-9-13-7-4-3-5-8-13/h3-5,7-8,24H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyHQJJNDKTTCRBSZ-UHFFFAOYSA-N
XLogP0.47
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.47
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 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 654310) is 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is HQJJNDKTTCRBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-21-15-14(16(25)22(2)18(21)26)23(17(20-15)19-10-6-12-24)11-9-13-7-4-3-5-8-13/h3-5,7-8,24H,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 654310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).