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

C26H30F3N4O7PS — CID 118299604

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 118299604) has the molecular formula C26H30F3N4O7PS and a molecular weight of 630.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 118299604
• Molecular Formula: C26H30F3N4O7PS
• Molecular Weight: 630.58 g/mol
• Exact Mass: 630.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-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](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H30F3N4O7PS/c1-14(2)38-23(35)15(3)32-41(42,40-18-10-6-8-16-7-4-5-9-17(16)18)37-13-26(24(28)29)21(34)20(27)22(39-26)33-12-11-19(30)31-25(33)36/h4-12,14-15,20-22,24,34H,13H2,1-3H3,(H,32,42)(H2,30,31,36)/t15-,20+,21-,22+,26+,41?/m0/s1
• InChIKey: AQQCWTMFPSEUKE-OSJPFERHSA-N
• XLogP: 3.46
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	3.46
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-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 118299604) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-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](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12.

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

The InChIKey is AQQCWTMFPSEUKE-OSJPFERHSA-N. The full InChI is InChI=1S/C26H30F3N4O7PS/c1-14(2)38-23(35)15(3)32-41(42,40-18-10-6-8-16-7-4-5-9-17(16)18)37-13-26(24(28)29)21(34)20(27)22(39-26)33-12-11-19(30)31-25(33)36/h4-12,14-15,20-22,24,34H,13H2,1-3H3,(H,32,42)(H2,30,31,36)/t15-,20+,21-,22+,26+,41?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 630.58 g/mol, XLogP of 3.46, 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-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118299604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).