propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate

C100H136N10O33P4S4 — CID 159674064

About propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate (PubChem CID 159674064) has the molecular formula C100H136N10O33P4S4 and a molecular weight of 2258.39 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 159674064
• Molecular Formula: C100H136N10O33P4S4
• Molecular Weight: 2258.39 g/mol
• Exact Mass: 2256.71
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate
• SMILES: C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3ccc(C)cc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3ccc(OC)cc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3cccc4ncccc34)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3cccnc3)[C@@H](O)[C@@]2(C)O)C(=O)C1
• InChI: InChI=1S/C27H34N3O8PS.C25H35N2O9PS.C25H35N2O8PS.C23H32N3O8PS/c1-16(2)36-25(33)18(4)29-39(40,38-21-10-6-9-20-19(21)8-7-12-28-20)35-15-22-24(32)27(5,34)26(37-22)30-13-11-17(3)14-23(30)31;1-15(2)34-23(30)17(4)26-37(38,36-19-9-7-18(32-6)8-10-19)33-14-20-22(29)25(5,31)24(35-20)27-12-11-16(3)13-21(27)28;1-15(2)33-23(30)18(5)26-36(37,35-19-9-7-16(3)8-10-19)32-14-20-22(29)25(6,31)24(34-20)27-12-11-17(4)13-21(27)28;1-14(2)32-21(29)16(4)25-35(36,34-17-7-6-9-24-12-17)31-13-18-20(28)23(5,30)22(33-18)26-10-8-15(3)11-19(26)27/h6-13,16,18,22,24,26,32,34H,3,14-15H2,1-2,4-5H3,(H,29,40);7-12,15,17,20,22,24,29,31H,3,13-14H2,1-2,4-6H3,(H,26,38);7-12,15,18,20,22,24,29,31H,4,13-14H2,1-3,5-6H3,(H,26,37);6-10,12,14,16,18,20,22,28,30H,3,11,13H2,1-2,4-5H3,(H,25,36)/t18?,22-,24-,26-,27-,39?;17?,20-,22-,24-,25-,37?;18?,20-,22-,24-,25-,36?;16?,18-,20-,22-,23-,35?/m1111/s1
• InChIKey: MUJGTDLBDSKCAU-WWCRGPIASA-N
• XLogP: 9.76
• TPSA: 542.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.39
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate (CID 159674064) is propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate is C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3ccc(C)cc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3ccc(OC)cc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3cccc4ncccc34)[C@@H](O)[C@@]2(C)O)C(=O)C1.C=C1C=CN([C@@H]2O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc3cccnc3)[C@@H](O)[C@@]2(C)O)C(=O)C1.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is MUJGTDLBDSKCAU-WWCRGPIASA-N. The full InChI is InChI=1S/C27H34N3O8PS.C25H35N2O9PS.C25H35N2O8PS.C23H32N3O8PS/c1-16(2)36-25(33)18(4)29-39(40,38-21-10-6-9-20-19(21)8-7-12-28-20)35-15-22-24(32)27(5,34)26(37-22)30-13-11-17(3)14-23(30)31;1-15(2)34-23(30)17(4)26-37(38,36-19-9-7-18(32-6)8-10-19)33-14-20-22(29)25(5,31)24(35-20)27-12-11-16(3)13-21(27)28;1-15(2)33-23(30)18(5)26-36(37,35-19-9-7-16(3)8-10-19)32-14-20-22(29)25(6,31)24(34-20)27-12-11-17(4)13-21(27)28;1-14(2)32-21(29)16(4)25-35(36,34-17-7-6-9-24-12-17)31-13-18-20(28)23(5,30)22(33-18)26-10-8-15(3)11-19(26)27/h6-13,16,18,22,24,26,32,34H,3,14-15H2,1-2,4-5H3,(H,29,40);7-12,15,17,20,22,24,29,31H,3,13-14H2,1-2,4-6H3,(H,26,38);7-12,15,18,20,22,24,29,31H,4,13-14H2,1-3,5-6H3,(H,26,37);6-10,12,14,16,18,20,22,28,30H,3,11,13H2,1-2,4-5H3,(H,25,36)/t18?,22-,24-,26-,27-,39?;17?,20-,22-,24-,25-,37?;18?,20-,22-,24-,25-,36?;16?,18-,20-,22-,23-,35?/m1111/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 2258.39 g/mol, XLogP of 9.76, 41 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-(4-methylphenoxy)phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-pyridin-3-yloxyphosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-quinolin-5-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 159674064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).