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

C26H45N5O4 — CID 135480736

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)35-19-21(18-32)16-17-31-20-28-23-24(31)29-26(27)30-25(23)34/h20-21,32H,2-19H2,1H3,(H3,27,29,30,34)
InChIKeyNKEHBFXBUNABAD-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.72
Rot. Bonds20

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

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate (PubChem CID 135480736) has the molecular formula C26H45N5O4 and a molecular weight of 491.68 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate
PubChem CID135480736
Molecular FormulaC26H45N5O4
Molecular Weight491.68 g/mol
Exact Mass491.35
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)35-19-21(18-32)16-17-31-20-28-23-24(31)29-26(27)30-25(23)34/h20-21,32H,2-19H2,1H3,(H3,27,29,30,34)
InChIKeyNKEHBFXBUNABAD-UHFFFAOYSA-N
XLogP4.72
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.72
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

Valomaciclovir Stearate
CID 135399823
Valomaciclovir
CID 135544014
Penciclovir Diacetate
CID 135428158
6-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-4,4-dimethyl-hexanoic acid
CID 135400964
12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid
CID 135926451
dipentyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]pentanedioate
CID 136079575
pentyl 5-(2-amino-6-oxo-1H-purin-9-yl)-3-(hydroxymethyl)pentanoate
CID 136079577
9-oxo-9-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]nonanoic acid
CID 136123510
Penciclovir Monoacetate
CID 135407167
Hexanoic acid, 2-(2-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethyl)-1,3-propanediyl ester
CID 135480734
Hexanoic acid, 4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-(hydroxymethyl)butyl ester
CID 135480735
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] propanoate
CID 135508912

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate (CID 135480736) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate is CCCCCCCCCCCCCCCC(=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] hexadecanoate?
The InChIKey is NKEHBFXBUNABAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)35-19-21(18-32)16-17-31-20-28-23-24(31)29-26(27)30-25(23)34/h20-21,32H,2-19H2,1H3,(H3,27,29,30,34).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexadecanoate has a molecular weight of 491.68 g/mol, XLogP of 4.72, 20 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] hexadecanoate is sourced from PubChem (CID 135480736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).