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

C27H30F3N6O7P — CID 118300008

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 118300008) has the molecular formula C27H30F3N6O7P and a molecular weight of 638.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 118300008
• Molecular Formula: C27H30F3N6O7P
• Molecular Weight: 638.54 g/mol
• Exact Mass: 638.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-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](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1F)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C27H30F3N6O7P/c1-14(2)41-25(38)15(3)35-44(39,43-18-9-8-16-6-4-5-7-17(16)10-18)40-11-27(26(29)30)21(28)20(37)24(42-27)36-13-34-19-22(31)32-12-33-23(19)36/h4-10,12-15,20-21,24,26,37H,11H2,1-3H3,(H,35,39)(H2,31,32,33)/t15-,20+,21+,24+,27+,44?/m0/s1
• InChIKey: HQSATLTWKRDGGA-WKNRCBBASA-N
• XLogP: 3.93
• TPSA: 172.94 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	638.54
LogP ≤ 5	3.93
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,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 118300008) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-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](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1F)Oc1ccc2ccccc2c1.

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

The InChIKey is HQSATLTWKRDGGA-WKNRCBBASA-N. The full InChI is InChI=1S/C27H30F3N6O7P/c1-14(2)41-25(38)15(3)35-44(39,43-18-9-8-16-6-4-5-7-17(16)10-18)40-11-27(26(29)30)21(28)20(37)24(42-27)36-13-34-19-22(31)32-12-33-23(19)36/h4-10,12-15,20-21,24,26,37H,11H2,1-3H3,(H,35,39)(H2,31,32,33)/t15-,20+,21+,24+,27+,44?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 638.54 g/mol, XLogP of 3.93, 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,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118300008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).