2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one

C14H25N5O4 — CID 70492198

IUPAC2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one
SMILESCN1CN(CCCCO)c2nc(NCC(O)CO)n(C)c(=O)c21
InChIInChI=1S/C14H25N5O4/c1-17-9-19(5-3-4-6-20)12-11(17)13(23)18(2)14(16-12)15-7-10(22)8-21/h10,20-22H,3-9H2,1-2H3,(H,15,16)
InChIKeyVWEKQHPIAHIBJS-UHFFFAOYSA-N
MW327.39 g/mol
LogP-1.47
Rot. Bonds8

About 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one

2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one (PubChem CID 70492198) has the molecular formula C14H25N5O4 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one
PubChem CID70492198
Molecular FormulaC14H25N5O4
Molecular Weight327.39 g/mol
Exact Mass327.19
IUPAC Name2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one
SMILESCN1CN(CCCCO)c2nc(NCC(O)CO)n(C)c(=O)c21
InChIInChI=1S/C14H25N5O4/c1-17-9-19(5-3-4-6-20)12-11(17)13(23)18(2)14(16-12)15-7-10(22)8-21/h10,20-22H,3-9H2,1-2H3,(H,15,16)
InChIKeyVWEKQHPIAHIBJS-UHFFFAOYSA-N
XLogP-1.47
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one (CID 70492198) is 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one is CN1CN(CCCCO)c2nc(NCC(O)CO)n(C)c(=O)c21.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one?
The InChIKey is VWEKQHPIAHIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O4/c1-17-9-19(5-3-4-6-20)12-11(17)13(23)18(2)14(16-12)15-7-10(22)8-21/h10,20-22H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one?
2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one has a molecular weight of 327.39 g/mol, XLogP of -1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-9-(4-hydroxybutyl)-1,7-dimethyl-8H-purin-6-one is sourced from PubChem (CID 70492198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).