(2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium

C78H108I3N6O28P2S2V — CID 158251385

About (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium

(2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium (PubChem CID 158251385) has the molecular formula C78H108I3N6O28P2S2V and a molecular weight of 2135.47 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium
• PubChem CID: 158251385
• Molecular Formula: C78H108I3N6O28P2S2V
• Molecular Weight: 2135.47 g/mol
• Exact Mass: 2134.27
• IUPAC Name: (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium
• SMILES: CCOC(=O)[C@H](C)OP(=O)(COc1ccc2c(c1)CCN(C[C@H](NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C2)Oc1ccccc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CN2CCc3cc(OCP(=O)(O)O[C@@H](C)C(=O)O)ccc3C2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.I[V](I)I
• InChI: InChI=1S/C43H58N3O14PS.C35H50N3O14PS.3HI.V/c1-6-54-41(48)30(4)59-61(50,60-34-10-8-7-9-11-34)28-57-35-13-12-32-24-45(20-18-31(32)22-35)25-38(44-43(49)58-40-27-56-42-37(40)19-21-55-42)39(47)26-46(23-29(2)3)62(51,52)36-16-14-33(53-5)15-17-36;1-22(2)16-38(54(45,46)28-9-7-26(47-4)8-10-28)19-31(39)30(36-35(42)51-32-20-49-34-29(32)12-14-48-34)18-37-13-11-24-15-27(6-5-25(24)17-37)50-21-53(43,44)52-23(3)33(40)41;;;;/h7-17,22,29-30,37-40,42,47H,6,18-21,23-28H2,1-5H3,(H,44,49);5-10,15,22-23,29-32,34,39H,11-14,16-21H2,1-4H3,(H,36,42)(H,40,41)(H,43,44);3*1H;/q;;;;;+3/p-3/t30-,37-,38-,39+,40-,42+,61?;23-,29-,30-,31+,32-,34+;;;;/m00..../s1
• InChIKey: GGTHXZJLELWXTR-KRFSGHNNSA-K
• XLogP: 10.48
• TPSA: 417.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.47
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium?

The IUPAC name of (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium (CID 158251385) is (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium.

What is the SMILES notation for (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium?

The canonical SMILES for (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium is CCOC(=O)[C@H](C)OP(=O)(COc1ccc2c(c1)CCN(C[C@H](NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C2)Oc1ccccc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CN2CCc3cc(OCP(=O)(O)O[C@@H](C)C(=O)O)ccc3C2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.I[V](I)I.

What is the InChIKey of (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium?

The InChIKey is GGTHXZJLELWXTR-KRFSGHNNSA-K. The full InChI is InChI=1S/C43H58N3O14PS.C35H50N3O14PS.3HI.V/c1-6-54-41(48)30(4)59-61(50,60-34-10-8-7-9-11-34)28-57-35-13-12-32-24-45(20-18-31(32)22-35)25-38(44-43(49)58-40-27-56-42-37(40)19-21-55-42)39(47)26-46(23-29(2)3)62(51,52)36-16-14-33(53-5)15-17-36;1-22(2)16-38(54(45,46)28-9-7-26(47-4)8-10-28)19-31(39)30(36-35(42)51-32-20-49-34-29(32)12-14-48-34)18-37-13-11-24-15-27(6-5-25(24)17-37)50-21-53(43,44)52-23(3)33(40)41;;;;/h7-17,22,29-30,37-40,42,47H,6,18-21,23-28H2,1-5H3,(H,44,49);5-10,15,22-23,29-32,34,39H,11-14,16-21H2,1-4H3,(H,36,42)(H,40,41)(H,43,44);3*1H;/q;;;;;+3/p-3/t30-,37-,38-,39+,40-,42+,61?;23-,29-,30-,31+,32-,34+;;;;/m00..../s1.

What are the key properties of (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium?

(2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium has a molecular weight of 2135.47 g/mol, XLogP of 10.48, 39 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2S)-2-[[2-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxymethyl-phenoxyphosphoryl]oxypropanoate;triiodovanadium is sourced from PubChem (CID 158251385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).