[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate

C20H32N4O7 — CID 158916627

IUPAC[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1CCCC(OCC2OC(n3cnc(N)nc3=O)CC2O)O1
InChIInChI=1S/C20H32N4O7/c1-2-3-4-7-17(26)28-10-13-6-5-8-18(30-13)29-11-15-14(25)9-16(31-15)24-12-22-19(21)23-20(24)27/h12-16,18,25H,2-11H2,1H3,(H2,21,23,27)
InChIKeyDHYNLTRZRPJGON-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.90
Rot. Bonds10

About [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate

[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate (PubChem CID 158916627) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate
PubChem CID158916627
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Name[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1CCCC(OCC2OC(n3cnc(N)nc3=O)CC2O)O1
InChIInChI=1S/C20H32N4O7/c1-2-3-4-7-17(26)28-10-13-6-5-8-18(30-13)29-11-15-14(25)9-16(31-15)24-12-22-19(21)23-20(24)27/h12-16,18,25H,2-11H2,1H3,(H2,21,23,27)
InChIKeyDHYNLTRZRPJGON-UHFFFAOYSA-N
XLogP0.90
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
CID 71167907
4-amino-1-[(2R,4S,5R)-5-[[cyclopentyl(diethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 150129352
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 5-oxopentanoate
CID 87750472
4-amino-1-[(4S,5R)-5-ethyl-4-methyloxolan-2-yl]-1,3,5-triazin-2-one
CID 59475669
[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
CID 10429030
acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
CID 156861166
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate?
The IUPAC name of [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate (CID 158916627) is [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate.
What is the SMILES notation for [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate?
The canonical SMILES for [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate is CCCCCC(=O)OCC1CCCC(OCC2OC(n3cnc(N)nc3=O)CC2O)O1.
What is the InChIKey of [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate?
The InChIKey is DHYNLTRZRPJGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O7/c1-2-3-4-7-17(26)28-10-13-6-5-8-18(30-13)29-11-15-14(25)9-16(31-15)24-12-22-19(21)23-20(24)27/h12-16,18,25H,2-11H2,1H3,(H2,21,23,27).
What are the key properties of [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate?
[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate has a molecular weight of 440.50 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate is sourced from PubChem (CID 158916627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).