[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate

C16H25N5O4 — CID 135480735

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate
SMILESCCCCCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H25N5O4/c1-2-3-4-5-12(23)25-9-11(8-22)6-7-21-10-18-13-14(21)19-16(17)20-15(13)24/h10-11,22H,2-9H2,1H3,(H3,17,19,20,24)
InChIKeyJRXAKPGLXUYUOJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.82
Rot. Bonds10

About [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate (PubChem CID 135480735) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate
PubChem CID135480735
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate
SMILESCCCCCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H25N5O4/c1-2-3-4-5-12(23)25-9-11(8-22)6-7-21-10-18-13-14(21)19-16(17)20-15(13)24/h10-11,22H,2-9H2,1H3,(H3,17,19,20,24)
InChIKeyJRXAKPGLXUYUOJ-UHFFFAOYSA-N
XLogP0.82
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.82
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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Related Compounds

Penciclovir
CID 135398748
Valganciclovir
CID 135413535
9-(4-(18F)Fluoro-3-(hydroxymethyl)butyl)guanine
CID 135398526
Valomaciclovir Stearate
CID 135399823
Valgancyclovir
CID 135398519
Valomaciclovir
CID 135544014
Valganciclovir, (S)-
CID 135564719
Hexanoic acid, 3-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)oxy)propyl ester
CID 135435094
9-(4-Fluoro-3-hydroxymethylbutyl)guanine
CID 135487454
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxy-propyl] butanoate
CID 135459821
Penciclovir Sodium
CID 76964038
Penciclovir Diacetate
CID 135428158

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate (CID 135480735) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate is CCCCCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate?
The InChIKey is JRXAKPGLXUYUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-2-3-4-5-12(23)25-9-11(8-22)6-7-21-10-18-13-14(21)19-16(17)20-15(13)24/h10-11,22H,2-9H2,1H3,(H3,17,19,20,24).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate has a molecular weight of 351.41 g/mol, XLogP of 0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate is sourced from PubChem (CID 135480735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).