propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C64H75F4N9O18P2S2 — CID 158000107

About propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158000107) has the molecular formula C64H75F4N9O18P2S2 and a molecular weight of 1460.42 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158000107
• Molecular Formula: C64H75F4N9O18P2S2
• Molecular Weight: 1460.42 g/mol
• Exact Mass: 1459.41
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)CC(C)(C)S4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)NC(C)(C)CS4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C32H38F2N5O9PS.C32H37F2N4O9PS/c1-18(2)46-28(42)19(3)38-49(44,48-21-9-7-6-8-10-21)45-16-23-26(40)32(33,34)29(47-23)39-14-13-25(36-30(39)43)35-27(41)20-11-12-24-22(15-20)37-31(4,5)17-50-24;1-18(2)45-28(41)19(3)37-48(43,47-22-9-7-6-8-10-22)44-17-23-26(39)32(33,34)29(46-23)38-14-13-25(36-30(38)42)35-27(40)20-11-12-24-21(15-20)16-31(4,5)49-24/h6-15,18-19,23,26,29,37,40H,16-17H2,1-5H3,(H,38,44)(H,35,36,41,43);6-15,18-19,23,26,29,39H,16-17H2,1-5H3,(H,37,43)(H,35,36,40,42)/t19-,23-,26-,29?,49?;19-,23-,26-,29?,48?/m11/s1
• InChIKey: FDPYUNXHFTUVQA-STFLUCCDSA-N
• XLogP: 9.77
• TPSA: 346.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.42
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158000107) is propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)CC(C)(C)S4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC(n2ccc(NC(=O)c3ccc4c(c3)NC(C)(C)CS4)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FDPYUNXHFTUVQA-STFLUCCDSA-N. The full InChI is InChI=1S/C32H38F2N5O9PS.C32H37F2N4O9PS/c1-18(2)46-28(42)19(3)38-49(44,48-21-9-7-6-8-10-21)45-16-23-26(40)32(33,34)29(47-23)39-14-13-25(36-30(39)43)35-27(41)20-11-12-24-22(15-20)37-31(4,5)17-50-24;1-18(2)45-28(41)19(3)37-48(43,47-22-9-7-6-8-10-22)44-17-23-26(39)32(33,34)29(46-23)38-14-13-25(36-30(38)42)35-27(40)20-11-12-24-21(15-20)16-31(4,5)49-24/h6-15,18-19,23,26,29,37,40H,16-17H2,1-5H3,(H,38,44)(H,35,36,41,43);6-15,18-19,23,26,29,39H,16-17H2,1-5H3,(H,37,43)(H,35,36,40,42)/t19-,23-,26-,29?,49?;19-,23-,26-,29?,48?/m11/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1460.42 g/mol, XLogP of 9.77, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(2,2-dimethyl-3H-1-benzothiophene-5-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158000107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).