propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C96H109F8N9O30P4S5 — CID 157096047

About propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157096047) has the molecular formula C96H109F8N9O30P4S5 and a molecular weight of 2305.18 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157096047
• Molecular Formula: C96H109F8N9O30P4S5
• Molecular Weight: 2305.18 g/mol
• Exact Mass: 2303.47
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=S.C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=S)[nH]c1=O.C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=S)[nH]c1=S.C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=S
• InChI: InChI=1S/C24H28F2N3O7PS.2C24H27F2N2O8PS.C24H27F2N2O7PS2/c1-5-23(25)20(31)24(26,35-21(23)29-12-11-18(27)28-22(29)38)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(30)34-15(2)3;1-5-23(25)20(30)24(26,35-21(23)28-12-11-18(38)27-22(28)31)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(29)34-15(2)3;1-5-23(25)20(31)24(26,35-21(23)28-12-11-18(29)27-22(28)38)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(30)34-15(2)3;1-5-23(25)20(30)24(26,34-21(23)28-12-11-18(37)27-22(28)38)14-32-36(31,35-17-9-7-6-8-10-17)13-16(4)19(29)33-15(2)3/h1,6-12,15-16,20-21,31H,13-14H2,2-4H3,(H2,27,28,38);1,6-12,15-16,20-21,30H,13-14H2,2-4H3,(H,27,31,38);1,6-12,15-16,20-21,31H,13-14H2,2-4H3,(H,27,29,38);1,6-12,15-16,20-21,30H,13-14H2,2-4H3,(H,27,37,38)/t3*16-,20-,21-,23?,24-,37?;16-,20-,21-,23?,24-,36?/m1111/s1
• InChIKey: AFFJBXXSBQHHJP-JUHCMMBHSA-N
• XLogP: 16.38
• TPSA: 505.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.18
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157096047) is propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=S.C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=S)[nH]c1=O.C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=S)[nH]c1=S.C#CC1(F)[C@@H](O)[C@@](F)(COP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=S.

What is the InChIKey of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is AFFJBXXSBQHHJP-JUHCMMBHSA-N. The full InChI is InChI=1S/C24H28F2N3O7PS.2C24H27F2N2O8PS.C24H27F2N2O7PS2/c1-5-23(25)20(31)24(26,35-21(23)29-12-11-18(27)28-22(29)38)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(30)34-15(2)3;1-5-23(25)20(30)24(26,35-21(23)28-12-11-18(38)27-22(28)31)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(29)34-15(2)3;1-5-23(25)20(31)24(26,35-21(23)28-12-11-18(29)27-22(28)38)14-33-37(32,36-17-9-7-6-8-10-17)13-16(4)19(30)34-15(2)3;1-5-23(25)20(30)24(26,34-21(23)28-12-11-18(37)27-22(28)38)14-32-36(31,35-17-9-7-6-8-10-17)13-16(4)19(29)33-15(2)3/h1,6-12,15-16,20-21,31H,13-14H2,2-4H3,(H2,27,28,38);1,6-12,15-16,20-21,30H,13-14H2,2-4H3,(H,27,31,38);1,6-12,15-16,20-21,31H,13-14H2,2-4H3,(H,27,29,38);1,6-12,15-16,20-21,30H,13-14H2,2-4H3,(H,27,37,38)/t3*16-,20-,21-,23?,24-,37?;16-,20-,21-,23?,24-,36?/m1111/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 2305.18 g/mol, XLogP of 16.38, 40 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2S,3R,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157096047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).