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

C22H35F2N4O10PS — CID 175678035

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

propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (PubChem CID 175678035) has the molecular formula C22H35F2N4O10PS and a molecular weight of 616.58 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• PubChem CID: 175678035
• Molecular Formula: C22H35F2N4O10PS
• Molecular Weight: 616.58 g/mol
• Exact Mass: 616.18
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(N[C@H](C)C(=O)OC(C)C)OC[C@]1(C(F)F)O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C22H35F2N4O10PS/c1-10(2)36-18(32)12(5)26-39(40,27-13(6)19(33)37-11(3)4)35-9-22(20(23)24)16(31)15(30)17(38-22)28-8-7-14(29)25-21(28)34/h7-8,10-13,15-17,20,30-31H,9H2,1-6H3,(H,25,29,34)(H2,26,27,40)/t12-,13+,15-,16-,17+,22+,39?/m1/s1
• InChIKey: AWNZWDPTUZVPRX-YMTIPGADSA-N
• XLogP: -0.11
• TPSA: 190.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.58
LogP ≤ 5	-0.11
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 (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (CID 175678035) is propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(N[C@H](C)C(=O)OC(C)C)OC[C@]1(C(F)F)O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O.

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

The InChIKey is AWNZWDPTUZVPRX-YMTIPGADSA-N. The full InChI is InChI=1S/C22H35F2N4O10PS/c1-10(2)36-18(32)12(5)26-39(40,27-13(6)19(33)37-11(3)4)35-9-22(20(23)24)16(31)15(30)17(38-22)28-8-7-14(29)25-21(28)34/h7-8,10-13,15-17,20,30-31H,9H2,1-6H3,(H,25,29,34)(H2,26,27,40)/t12-,13+,15-,16-,17+,22+,39?/m1/s1.

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

propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate has a molecular weight of 616.58 g/mol, XLogP of -0.11, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,3R,4R,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 175678035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).