propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate

C22H34ClF2N4O10PS — CID 118296176

About propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate

propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate (PubChem CID 118296176) has the molecular formula C22H34ClF2N4O10PS and a molecular weight of 651.02 g/mol. Its IUPAC name is propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate
• PubChem CID: 118296176
• Molecular Formula: C22H34ClF2N4O10PS
• Molecular Weight: 651.02 g/mol
• Exact Mass: 650.14
• IUPAC Name: propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)CCNP(=S)(NCCC(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H34ClF2N4O10PS/c1-11(2)37-14(30)5-7-26-40(41,27-8-6-15(31)38-12(3)4)36-10-22(20(24)25)17(33)16(32)19(39-22)29-9-13(23)18(34)28-21(29)35/h9,11-12,16-17,19-20,32-33H,5-8,10H2,1-4H3,(H2,26,27,41)(H,28,34,35)/t16-,17+,19-,22-/m1/s1
• InChIKey: WEPHNSUUTNTTOI-ZRAXVTTISA-N
• XLogP: 0.55
• TPSA: 190.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.02
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate (CID 118296176) is propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)CCNP(=S)(NCCC(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate?

The InChIKey is WEPHNSUUTNTTOI-ZRAXVTTISA-N. The full InChI is InChI=1S/C22H34ClF2N4O10PS/c1-11(2)37-14(30)5-7-26-40(41,27-8-6-15(31)38-12(3)4)36-10-22(20(24)25)17(33)16(32)19(39-22)29-9-13(23)18(34)28-21(29)35/h9,11-12,16-17,19-20,32-33H,5-8,10H2,1-4H3,(H2,26,27,41)(H,28,34,35)/t16-,17+,19-,22-/m1/s1.

What are the key properties of propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate?

propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate has a molecular weight of 651.02 g/mol, XLogP of 0.55, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[[(2R,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118296176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).