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

C22H35N5O5 — CID 135480734

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate
SMILESCCCCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CCCCC
InChIInChI=1S/C22H35N5O5/c1-3-5-7-9-17(28)31-13-16(14-32-18(29)10-8-6-4-2)11-12-27-15-24-19-20(27)25-22(23)26-21(19)30/h15-16H,3-14H2,1-2H3,(H3,23,25,26,30)
InChIKeyCVDWUUMREUVPOO-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.96
Rot. Bonds15

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

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate (PubChem CID 135480734) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate
PubChem CID135480734
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate
SMILESCCCCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CCCCC
InChIInChI=1S/C22H35N5O5/c1-3-5-7-9-17(28)31-13-16(14-32-18(29)10-8-6-4-2)11-12-27-15-24-19-20(27)25-22(23)26-21(19)30/h15-16H,3-14H2,1-2H3,(H3,23,25,26,30)
InChIKeyCVDWUUMREUVPOO-UHFFFAOYSA-N
XLogP2.96
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate with MolForge

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Related Compounds

Valacyclovir
CID 135398742
Valomaciclovir Stearate
CID 135399823
Valomaciclovir
CID 135544014
Hexanoic acid, 3-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)oxy)propyl ester
CID 135435094
2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl 2-amino-3-methylbutanoate
CID 135483437
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-butanoyloxy-propyl] butanoate
CID 135459823
Penciclovir Diacetate
CID 135428158
Valacyclovir(1+)
CID 135920970
Valacyclovir, D-
CID 135459833
6-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-4,4-dimethyl-hexanoic acid
CID 135400964
6-(2,8-Diamino-6-oxo-1,6-dihydro-purin-9-yl)-hexanoic acid
CID 135453934
dipentyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]pentanedioate
CID 136079575

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate (CID 135480734) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate is CCCCCC(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)CCCCC.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate?
The InChIKey is CVDWUUMREUVPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-3-5-7-9-17(28)31-13-16(14-32-18(29)10-8-6-4-2)11-12-27-15-24-19-20(27)25-22(23)26-21(19)30/h15-16H,3-14H2,1-2H3,(H3,23,25,26,30).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate has a molecular weight of 449.55 g/mol, XLogP of 2.96, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate is sourced from PubChem (CID 135480734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).