propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate

C23H34F4N7O7PS — CID 118299816

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (PubChem CID 118299816) has the molecular formula C23H34F4N7O7PS and a molecular weight of 659.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• PubChem CID: 118299816
• Molecular Formula: C23H34F4N7O7PS
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2cnc3c(N)ncnc32)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C23H34F4N7O7PS/c1-10(2)39-17(35)12(5)32-42(43,33-13(6)18(36)40-11(3)4)38-7-22(20(24)25)19(37)23(26,27)21(41-22)34-9-31-14-15(28)29-8-30-16(14)34/h8-13,19-21,37H,7H2,1-6H3,(H2,28,29,30)(H2,32,33,43)/t12-,13-,19+,21+,22+/m0/s1
• InChIKey: GRGMFGQLJZVTMU-CZPYGLJKSA-N
• XLogP: 2.04
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate (CID 118299816) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]1(C(F)F)O[C@@H](n2cnc3c(N)ncnc32)C(F)(F)[C@@H]1O.

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

The InChIKey is GRGMFGQLJZVTMU-CZPYGLJKSA-N. The full InChI is InChI=1S/C23H34F4N7O7PS/c1-10(2)39-17(35)12(5)32-42(43,33-13(6)18(36)40-11(3)4)38-7-22(20(24)25)19(37)23(26,27)21(41-22)34-9-31-14-15(28)29-8-30-16(14)34/h8-13,19-21,37H,7H2,1-6H3,(H2,28,29,30)(H2,32,33,43)/t12-,13-,19+,21+,22+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate has a molecular weight of 659.60 g/mol, XLogP of 2.04, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118299816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).