[(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C155H196N21O44P5 — CID 157108907

IUPAC[(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(C[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(Cc4ccccc4)N[C@@H](C)C(=O)OC(C)C)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12
InChIInChI=1S/C31H40N5O8P.4C31H39N4O9P/c1-19(2)28(37)43-27-25(44-31(17-32,30(27,7)39)26-14-13-24-21(5)33-18-34-36(24)26)15-41-45(40,16-23-11-9-8-10-12-23)35-22(6)29(38)42-20(3)4;4*1-19(2)28(36)42-27-25(43-31(17-32,30(27,7)38)26-14-13-24-22(6)33-18-34-35(24)26)15-40-45(39,44-23-11-9-8-10-12-23)16-21(5)29(37)41-20(3)4/h8-14,18-20,22,25,27,39H,15-16H2,1-7H3,(H,35,40);4*8-14,18-21,25,27,38H,15-16H2,1-7H3/t22-,25+,27+,30+,31-,45-;21-,25+,27+,30+,31-,45?;21-,25+,27+,30+,31-,45-;21-,25-,27-,30-,31+,45?;21-,25-,27-,30-,31+,45+/m00011/s1
InChIKeyAGPSPYIZMQFTAD-QIXQWFHRSA-N
MW3212.25 g/mol
LogP21.22
Rot. Bonds60

About [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

[(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157108907) has the molecular formula C155H196N21O44P5 and a molecular weight of 3212.25 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
PubChem CID157108907
Molecular FormulaC155H196N21O44P5
Molecular Weight3212.25 g/mol
Exact Mass3210.24
IUPAC Name[(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(C[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(Cc4ccccc4)N[C@@H](C)C(=O)OC(C)C)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12
InChIInChI=1S/C31H40N5O8P.4C31H39N4O9P/c1-19(2)28(37)43-27-25(44-31(17-32,30(27,7)39)26-14-13-24-21(5)33-18-34-36(24)26)15-41-45(40,16-23-11-9-8-10-12-23)35-22(6)29(38)42-20(3)4;4*1-19(2)28(36)42-27-25(43-31(17-32,30(27,7)38)26-14-13-24-22(6)33-18-34-35(24)26)15-40-45(39,44-23-11-9-8-10-12-23)16-21(5)29(37)41-20(3)4/h8-14,18-20,22,25,27,39H,15-16H2,1-7H3,(H,35,40);4*8-14,18-21,25,27,38H,15-16H2,1-7H3/t22-,25+,27+,30+,31-,45-;21-,25+,27+,30+,31-,45?;21-,25+,27+,30+,31-,45-;21-,25-,27-,30-,31+,45?;21-,25-,27-,30-,31+,45+/m00011/s1
InChIKeyAGPSPYIZMQFTAD-QIXQWFHRSA-N
XLogP21.22
TPSA860.65 Ų
H-Bond Donors6
H-Bond Acceptors64
Rotatable Bonds60
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003212.25
LogP ≤ 521.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1064

Analyze [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157108907) is [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(C[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@](=O)(Cc4ccccc4)N[C@@H](C)C(=O)OC(C)C)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The InChIKey is AGPSPYIZMQFTAD-QIXQWFHRSA-N. The full InChI is InChI=1S/C31H40N5O8P.4C31H39N4O9P/c1-19(2)28(37)43-27-25(44-31(17-32,30(27,7)39)26-14-13-24-21(5)33-18-34-36(24)26)15-41-45(40,16-23-11-9-8-10-12-23)35-22(6)29(38)42-20(3)4;4*1-19(2)28(36)42-27-25(43-31(17-32,30(27,7)38)26-14-13-24-22(6)33-18-34-35(24)26)15-40-45(39,44-23-11-9-8-10-12-23)16-21(5)29(37)41-20(3)4/h8-14,18-20,22,25,27,39H,15-16H2,1-7H3,(H,35,40);4*8-14,18-21,25,27,38H,15-16H2,1-7H3/t22-,25+,27+,30+,31-,45-;21-,25+,27+,30+,31-,45?;21-,25+,27+,30+,31-,45-;21-,25-,27-,30-,31+,45?;21-,25-,27-,30-,31+,45+/m00011/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
[(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 3212.25 g/mol, XLogP of 21.22, 60 rotatable bonds, 6 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157108907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).