[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate

C18H21F3N3O8P — CID 166457408

IUPAC[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCCO2
InChIInChI=1S/C18H21F3N3O8P/c19-10-5-9(6-11(20)14(10)21)12-7-24(23-22-12)15-16(26)13(8-25)31-18(3-1-2-4-30-18)17(15)32-33(27,28)29/h5-7,13,15-17,25-26H,1-4,8H2,(H2,27,28,29)/t13-,15+,16+,17-,18+/m1/s1
InChIKeyVOFNCOQOYGJPPB-XNJHUCFUSA-N
MW495.35 g/mol
LogP1.03
Rot. Bonds5

About [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate

[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate (PubChem CID 166457408) has the molecular formula C18H21F3N3O8P and a molecular weight of 495.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate
PubChem CID166457408
Molecular FormulaC18H21F3N3O8P
Molecular Weight495.35 g/mol
Exact Mass495.10
IUPAC Name[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCCO2
InChIInChI=1S/C18H21F3N3O8P/c19-10-5-9(6-11(20)14(10)21)12-7-24(23-22-12)15-16(26)13(8-25)31-18(3-1-2-4-30-18)17(15)32-33(27,28)29/h5-7,13,15-17,25-26H,1-4,8H2,(H2,27,28,29)/t13-,15+,16+,17-,18+/m1/s1
InChIKeyVOFNCOQOYGJPPB-XNJHUCFUSA-N
XLogP1.03
TPSA156.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
CID 167286005
2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid
CID 166457279
(2R,3R,4S,5R,6S)-5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
CID 166457333
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[(2-hydroxyphenyl)methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
CID 166457455
[(2R,3R,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] 3-methoxybenzoate
CID 174231554
2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide
CID 174231518
[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl] pyridine-3-carboxylate
CID 166457300
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-10-[[3-(trifluoromethyl)phenyl]methoxy]-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
CID 166457341
2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoic acid
CID 166457287
(2R)-2-[(4aR,6S,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,2'-oxane]-7-yl]oxypropanoic acid
CID 166457134
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfonyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821047
(2R,3R,4S,6R)-8-(3-chlorophenyl)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecane-3,5-diol
CID 171472111

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate (CID 166457408) is [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate is O=P(O)(O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@]12CCCCO2.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate?
The InChIKey is VOFNCOQOYGJPPB-XNJHUCFUSA-N. The full InChI is InChI=1S/C18H21F3N3O8P/c19-10-5-9(6-11(20)14(10)21)12-7-24(23-22-12)15-16(26)13(8-25)31-18(3-1-2-4-30-18)17(15)32-33(27,28)29/h5-7,13,15-17,25-26H,1-4,8H2,(H2,27,28,29)/t13-,15+,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate?
[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate has a molecular weight of 495.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-5-yl] dihydrogen phosphate is sourced from PubChem (CID 166457408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).