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

C26H29F4N4O7PS — CID 118300128

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

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (PubChem CID 118300128) has the molecular formula C26H29F4N4O7PS and a molecular weight of 648.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 118300128
• Molecular Formula: C26H29F4N4O7PS
• Molecular Weight: 648.57 g/mol
• Exact Mass: 648.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-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(N)nc2=O)[C@H](O)C1(F)F)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C26H29F4N4O7PS/c1-14(2)39-22(36)15(3)33-42(43,41-18-9-8-16-6-4-5-7-17(16)12-18)38-13-25(23(27)28)26(29,30)20(35)21(40-25)34-11-10-19(31)32-24(34)37/h4-12,14-15,20-21,23,35H,13H2,1-3H3,(H,33,43)(H2,31,32,37)/t15-,20-,21+,25-,42?/m0/s1
• InChIKey: MWNLLYYGEZAWTR-AWMXRGDNSA-N
• XLogP: 3.76
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
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-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (CID 118300128) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-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(N)nc2=O)[C@H](O)C1(F)F)Oc1ccc2ccccc2c1.

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

The InChIKey is MWNLLYYGEZAWTR-AWMXRGDNSA-N. The full InChI is InChI=1S/C26H29F4N4O7PS/c1-14(2)39-22(36)15(3)33-42(43,41-18-9-8-16-6-4-5-7-17(16)12-18)38-13-25(23(27)28)26(29,30)20(35)21(40-25)34-11-10-19(31)32-24(34)37/h4-12,14-15,20-21,23,35H,13H2,1-3H3,(H,33,43)(H2,31,32,37)/t15-,20-,21+,25-,42?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 648.57 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118300128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).