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

C26H30F2N3O9PS — CID 118302120

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

propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (PubChem CID 118302120) has the molecular formula C26H30F2N3O9PS and a molecular weight of 629.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 118302120
• Molecular Formula: C26H30F2N3O9PS
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C26H30F2N3O9PS/c1-14(2)38-23(35)15(3)30-41(42,40-18-9-8-16-6-4-5-7-17(16)12-18)37-13-26(24(27)28)21(34)20(33)22(39-26)31-11-10-19(32)29-25(31)36/h4-12,14-15,20-22,24,33-34H,13H2,1-3H3,(H,30,42)(H,29,32,36)/t15-,20-,21-,22+,26+,41?/m0/s1
• InChIKey: GBQBGQRMVSJNQW-KCSMRDECSA-N
• XLogP: 2.19
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	2.19
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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (CID 118302120) is propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@@]1(C(F)F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O)Oc1ccc2ccccc2c1.

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

The InChIKey is GBQBGQRMVSJNQW-KCSMRDECSA-N. The full InChI is InChI=1S/C26H30F2N3O9PS/c1-14(2)38-23(35)15(3)30-41(42,40-18-9-8-16-6-4-5-7-17(16)12-18)37-13-26(24(27)28)21(34)20(33)22(39-26)31-11-10-19(32)29-25(31)36/h4-12,14-15,20-22,24,33-34H,13H2,1-3H3,(H,30,42)(H,29,32,36)/t15-,20-,21-,22+,26+,41?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 629.58 g/mol, XLogP of 2.19, 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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118302120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).