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

C18H29N4O5P — CID 118716138

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate
SMILESCCCCCn1cc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)nn1
InChIInChI=1S/C18H29N4O5P/c1-2-3-4-11-22-12-17(20-21-22)16-7-5-15(6-8-16)9-10-18(19,13-23)14-27-28(24,25)26/h5-8,12,23H,2-4,9-11,13-14,19H2,1H3,(H2,24,25,26)
InChIKeyJWICZUZAQFBYCG-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.87
Rot. Bonds12

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

[2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate (PubChem CID 118716138) has the molecular formula C18H29N4O5P and a molecular weight of 412.43 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate
PubChem CID118716138
Molecular FormulaC18H29N4O5P
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate
SMILESCCCCCn1cc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)nn1
InChIInChI=1S/C18H29N4O5P/c1-2-3-4-11-22-12-17(20-21-22)16-7-5-15(6-8-16)9-10-18(19,13-23)14-27-28(24,25)26/h5-8,12,23H,2-4,9-11,13-14,19H2,1H3,(H2,24,25,26)
InChIKeyJWICZUZAQFBYCG-UHFFFAOYSA-N
XLogP1.87
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate (CID 118716138) is [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate is CCCCCn1cc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)nn1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The InChIKey is JWICZUZAQFBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N4O5P/c1-2-3-4-11-22-12-17(20-21-22)16-7-5-15(6-8-16)9-10-18(19,13-23)14-27-28(24,25)26/h5-8,12,23H,2-4,9-11,13-14,19H2,1H3,(H2,24,25,26).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate has a molecular weight of 412.43 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).