[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium

C13H15F3N2O12P3+ — CID 175675932

IUPAC[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium
SMILESO=[P+](OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)cccc32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)OO
InChIInChI=1S/C13H14F3N2O12P3/c14-13(15,16)7-2-1-3-8-12(7)17-6-18(8)11-4-9(19)10(27-11)5-26-31(21)29-33(24,25)30-32(22,23)28-20/h1-3,6,9-11,19H,4-5H2,(H2-,20,22,23,24,25)/p+1/t9-,10+,11+/m0/s1
InChIKeyPVCTXUHTTXJCKO-HBNTYKKESA-O
MW541.18 g/mol
LogP3.10
Rot. Bonds9

About [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium

[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 175675932) has the molecular formula C13H15F3N2O12P3+ and a molecular weight of 541.18 g/mol. Its IUPAC name is [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

Compound Name[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium
PubChem CID175675932
Molecular FormulaC13H15F3N2O12P3+
Molecular Weight541.18 g/mol
Exact Mass540.98
IUPAC Name[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium
SMILESO=[P+](OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)cccc32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)OO
InChIInChI=1S/C13H14F3N2O12P3/c14-13(15,16)7-2-1-3-8-12(7)17-6-18(8)11-4-9(19)10(27-11)5-26-31(21)29-33(24,25)30-32(22,23)28-20/h1-3,6,9-11,19H,4-5H2,(H2-,20,22,23,24,25)/p+1/t9-,10+,11+/m0/s1
InChIKeyPVCTXUHTTXJCKO-HBNTYKKESA-O
XLogP3.10
TPSA196.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
[(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676089
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-oxophosphanium
CID 87470182
[(2R,5R)-2-(methoxymethyl)-5-(4-methylbenzimidazol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid
CID 58427794
[(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676069
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57349470
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
CID 14464884
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676103
[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 134693820
[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90231073

Frequently Asked Questions

What is the IUPAC name of [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium?
The IUPAC name of [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium (CID 175675932) is [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium.
What is the SMILES notation for [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium?
The canonical SMILES for [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium is O=[P+](OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)cccc32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)OO.
What is the InChIKey of [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium?
The InChIKey is PVCTXUHTTXJCKO-HBNTYKKESA-O. The full InChI is InChI=1S/C13H14F3N2O12P3/c14-13(15,16)7-2-1-3-8-12(7)17-6-18(8)11-4-9(19)10(27-11)5-26-31(21)29-33(24,25)30-32(22,23)28-20/h1-3,6,9-11,19H,4-5H2,(H2-,20,22,23,24,25)/p+1/t9-,10+,11+/m0/s1.
What are the key properties of [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium?
[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 541.18 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-hydroxy-5-[4-(trifluoromethyl)benzimidazol-1-yl]oxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 175675932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).