propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C27H30F3N6O6PS — CID 118299646

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-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-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 118299646) has the molecular formula C27H30F3N6O6PS and a molecular weight of 654.61 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-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-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 118299646
• Molecular Formula: C27H30F3N6O6PS
• Molecular Weight: 654.61 g/mol
• Exact Mass: 654.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-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](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C27H30F3N6O6PS/c1-14(2)40-25(38)15(3)35-43(44,42-18-10-6-8-16-7-4-5-9-17(16)18)39-11-27(26(29)30)21(37)19(28)24(41-27)36-13-34-20-22(31)32-12-33-23(20)36/h4-10,12-15,19,21,24,26,37H,11H2,1-3H3,(H,35,44)(H2,31,32,33)/t15-,19+,21-,24+,27+,43?/m0/s1
• InChIKey: UMGXYXMGTNVHTM-GMPMBTSFSA-N
• XLogP: 4.04
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(6-aminopurin-9-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-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 118299646) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-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-(6-aminopurin-9-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-(6-aminopurin-9-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](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is UMGXYXMGTNVHTM-GMPMBTSFSA-N. The full InChI is InChI=1S/C27H30F3N6O6PS/c1-14(2)40-25(38)15(3)35-43(44,42-18-10-6-8-16-7-4-5-9-17(16)18)39-11-27(26(29)30)21(37)19(28)24(41-27)36-13-34-20-22(31)32-12-33-23(20)36/h4-10,12-15,19,21,24,26,37H,11H2,1-3H3,(H,35,44)(H2,31,32,33)/t15-,19+,21-,24+,27+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-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-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 654.61 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118299646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).