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

C26H29ClF3N4O8P — CID 118299633

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 118299633) has the molecular formula C26H29ClF3N4O8P and a molecular weight of 648.96 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 118299633
• Molecular Formula: C26H29ClF3N4O8P
• Molecular Weight: 648.96 g/mol
• Exact Mass: 648.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](n2cc(Cl)c(N)nc2=O)[C@H](F)[C@@H]1O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C26H29ClF3N4O8P/c1-13(2)40-23(36)14(3)33-43(38,42-17-9-8-15-6-4-5-7-16(15)10-17)39-12-26(24(29)30)20(35)19(28)22(41-26)34-11-18(27)21(31)32-25(34)37/h4-11,13-14,19-20,22,24,35H,12H2,1-3H3,(H,33,38)(H2,31,32,37)/t14-,19+,20-,22+,26+,43?/m0/s1
• InChIKey: DQWHTNKHIGKTBW-RJVCISFJSA-N
• XLogP: 4.00
• TPSA: 164.23 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	648.96
LogP ≤ 5	4.00
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-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 118299633) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](n2cc(Cl)c(N)nc2=O)[C@H](F)[C@@H]1O)Oc1ccc2ccccc2c1.

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

The InChIKey is DQWHTNKHIGKTBW-RJVCISFJSA-N. The full InChI is InChI=1S/C26H29ClF3N4O8P/c1-13(2)40-23(36)14(3)33-43(38,42-17-9-8-15-6-4-5-7-16(15)10-17)39-12-26(24(29)30)20(35)19(28)22(41-26)34-11-18(27)21(31)32-25(34)37/h4-11,13-14,19-20,22,24,35H,12H2,1-3H3,(H,33,38)(H2,31,32,37)/t14-,19+,20-,22+,26+,43?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 648.96 g/mol, XLogP of 4.00, 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-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118299633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).