propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C26H29F3N3O9PS — CID 118302315

About propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 118302315) has the molecular formula C26H29F3N3O9PS and a molecular weight of 647.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 118302315
• Molecular Formula: C26H29F3N3O9PS
• Molecular Weight: 647.57 g/mol
• Exact Mass: 647.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H29F3N3O9PS/c1-13(2)39-23(36)14(3)31-42(43,41-18-10-6-8-15-7-4-5-9-16(15)18)38-12-26(24(28)29)20(34)19(33)22(40-26)32-11-17(27)21(35)30-25(32)37/h4-11,13-14,19-20,22,24,33-34H,12H2,1-3H3,(H,31,43)(H,30,35,37)/t14-,19-,20-,22+,26+,42?/m0/s1
• InChIKey: YTICPCHXBYOKOY-BAUZDROUSA-N
• XLogP: 2.33
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.57
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 118302315) is propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O)Oc1cccc2ccccc12.

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

The InChIKey is YTICPCHXBYOKOY-BAUZDROUSA-N. The full InChI is InChI=1S/C26H29F3N3O9PS/c1-13(2)39-23(36)14(3)31-42(43,41-18-10-6-8-15-7-4-5-9-16(15)18)38-12-26(24(28)29)20(34)19(33)22(40-26)32-11-17(27)21(35)30-25(32)37/h4-11,13-14,19-20,22,24,33-34H,12H2,1-3H3,(H,31,43)(H,30,35,37)/t14-,19-,20-,22+,26+,42?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 647.57 g/mol, XLogP of 2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118302315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).