[2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate

C17H35N4O5P — CID 175672957

IUPAC[2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCCCCCCCn1cc(CCC(N)(CO)COP(=O)(O)O)nn1
InChIInChI=1S/C17H35N4O5P/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-26-27(23,24)25/h13,22H,2-12,14-15,18H2,1H3,(H2,23,24,25)
InChIKeyCPYILCKEPPQNBR-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.15
Rot. Bonds16

About [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 175672957) has the molecular formula C17H35N4O5P and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID175672957
Molecular FormulaC17H35N4O5P
Molecular Weight406.46 g/mol
Exact Mass406.23
IUPAC Name[2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCCCCCCCn1cc(CCC(N)(CO)COP(=O)(O)O)nn1
InChIInChI=1S/C17H35N4O5P/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-26-27(23,24)25/h13,22H,2-12,14-15,18H2,1H3,(H2,23,24,25)
InChIKeyCPYILCKEPPQNBR-UHFFFAOYSA-N
XLogP2.15
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 142441856
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10-(4-(3-Amino-4-hydroxy-3-(hydroxymethyl)butyl)-1h-1,2,3-triazol-1-yl)decanoic acid
CID 177796228
2-[Hydroxy-[8-[1-[10-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydecyl]triazol-4-yl]octoxy]phosphoryl]oxyethyl-trimethylazanium
CID 89504143
2-[Hydroxy-[8-[1-(4-methylhexyl)triazol-4-yl]octoxy]phosphoryl]oxyethyl-trimethylazanium
CID 89507840
2-[Hydroxy-[11-[4-[8-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyoctyl]triazol-1-yl]undecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 89507842
2-[Hydroxy-[8-(1-pentyltriazol-4-yl)octoxy]phosphoryl]oxyethyl-trimethylazanium
CID 117617121
N-[5-(hydroxymethyl)-6-phosphanyloxyhexyl]-4-[4-(4-phosphorosooxybutyl)triazol-1-yl]butanamide
CID 117662885
2-Amino-2-[3-(1-tetradecyltriazol-4-yl)propyl]propane-1,3-diol;hydrochloride
CID 122700852
2-Amino-2-[(1-icosyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
CID 122701082
2-[(1-Icosyltriazol-4-yl)methyl]-3-methoxy-2-(methylamino)propan-1-ol
CID 122701087
2-Amino-2-[2-(1-octadecyltriazol-4-yl)ethyl]propane-1,3-diol;hydrochloride
CID 122701088

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 175672957) is [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCCCCCCCCCn1cc(CCC(N)(CO)COP(=O)(O)O)nn1.
What is the InChIKey of [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is CPYILCKEPPQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N4O5P/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-26-27(23,24)25/h13,22H,2-12,14-15,18H2,1H3,(H2,23,24,25).
What are the key properties of [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 406.46 g/mol, XLogP of 2.15, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(1-decyltriazol-4-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 175672957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).