cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)

C59H76F6N4O24P2S2 — CID 157144990

IUPACcyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)
SMILESC[C@H](CP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C(O)[C@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](CP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C2OC(C)(C)O[C@H]21)Oc1ccccc1)C(=O)OC1CCCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39N2O9P.C27H35N2O9P.2CHF3O3S/c1-20(29(34)37-22-12-6-4-7-13-22)19-42(35,41-23-14-8-5-9-15-23)36-18-24-25-26(40-30(2,3)39-25)28(38-24)32-16-10-11-21(17-32)27(31)33;1-18(27(33)36-20-10-4-2-5-11-20)17-39(34,38-21-12-6-3-7-13-21)35-16-22-23(30)24(31)26(37-22)29-14-8-9-19(15-29)25(28)32;2*2-1(3,4)8(5,6)7/h5,8-11,14-17,20,22,24-26,28H,4,6-7,12-13,18-19H2,1-3H3,(H-,31,33);3,6-9,12-15,18,20,22-24,26,30-31H,2,4-5,10-11,16-17H2,1H3,(H-,28,32);2*(H,5,6,7)/t20-,24-,25+,26?,28-,42?;18-,22-,23+,24?,26-,39?;;/m11../s1
InChIKeyMRVGNNRSYLKGPI-XJJASISJSA-N
MW1465.33 g/mol
LogP6.89
Rot. Bonds22

About cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)

cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate) (PubChem CID 157144990) has the molecular formula C59H76F6N4O24P2S2 and a molecular weight of 1465.33 g/mol. Its IUPAC name is cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)
PubChem CID157144990
Molecular FormulaC59H76F6N4O24P2S2
Molecular Weight1465.33 g/mol
Exact Mass1464.37
IUPAC Namecyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)
SMILESC[C@H](CP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C(O)[C@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](CP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C2OC(C)(C)O[C@H]21)Oc1ccccc1)C(=O)OC1CCCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39N2O9P.C27H35N2O9P.2CHF3O3S/c1-20(29(34)37-22-12-6-4-7-13-22)19-42(35,41-23-14-8-5-9-15-23)36-18-24-25-26(40-30(2,3)39-25)28(38-24)32-16-10-11-21(17-32)27(31)33;1-18(27(33)36-20-10-4-2-5-11-20)17-39(34,38-21-12-6-3-7-13-21)35-16-22-23(30)24(31)26(37-22)29-14-8-9-19(15-29)25(28)32;2*2-1(3,4)8(5,6)7/h5,8-11,14-17,20,22,24-26,28H,4,6-7,12-13,18-19H2,1-3H3,(H-,31,33);3,6-9,12-15,18,20,22-24,26,30-31H,2,4-5,10-11,16-17H2,1H3,(H-,28,32);2*(H,5,6,7)/t20-,24-,25+,26?,28-,42?;18-,22-,23+,24?,26-,39?;;/m11../s1
InChIKeyMRVGNNRSYLKGPI-XJJASISJSA-N
XLogP6.89
TPSA409.38 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.33
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

cyclohexyl (2S)-2-[[[(3aS,4R,6R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125645
methyl (2S)-3-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159765456
methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate
CID 138470204
2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126555050
benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187484
1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)
CID 159859516
2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126555051
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
CID 138470194
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate
CID 134350198
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)?
The IUPAC name of cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate) (CID 157144990) is cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate).
What is the SMILES notation for cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)?
The canonical SMILES for cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate) is C[C@H](CP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C(O)[C@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1.C[C@H](CP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C2OC(C)(C)O[C@H]21)Oc1ccccc1)C(=O)OC1CCCCC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)?
The InChIKey is MRVGNNRSYLKGPI-XJJASISJSA-N. The full InChI is InChI=1S/C30H39N2O9P.C27H35N2O9P.2CHF3O3S/c1-20(29(34)37-22-12-6-4-7-13-22)19-42(35,41-23-14-8-5-9-15-23)36-18-24-25-26(40-30(2,3)39-25)28(38-24)32-16-10-11-21(17-32)27(31)33;1-18(27(33)36-20-10-4-2-5-11-20)17-39(34,38-21-12-6-3-7-13-21)35-16-22-23(30)24(31)26(37-22)29-14-8-9-19(15-29)25(28)32;2*2-1(3,4)8(5,6)7/h5,8-11,14-17,20,22,24-26,28H,4,6-7,12-13,18-19H2,1-3H3,(H-,31,33);3,6-9,12-15,18,20,22-24,26,30-31H,2,4-5,10-11,16-17H2,1H3,(H-,28,32);2*(H,5,6,7)/t20-,24-,25+,26?,28-,42?;18-,22-,23+,24?,26-,39?;;/m11../s1.
What are the key properties of cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate)?
cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate) has a molecular weight of 1465.33 g/mol, XLogP of 6.89, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-3-[[(4R,6R,6aS)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;cyclohexyl (2S)-3-[[(2R,3R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 157144990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).