propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C28H35FN7O6PS — CID 170654956

About propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 170654956) has the molecular formula C28H35FN7O6PS and a molecular weight of 647.67 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 170654956
• Molecular Formula: C28H35FN7O6PS
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2C1OC(CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C28H35FN7O6PS/c1-15(2)40-25(38)16(3)35-43(44,42-19-12-8-10-17-9-6-7-11-18(17)19)39-13-20-22(37)28(4,29)26(41-20)36-14-32-21-23(31-5)33-27(30)34-24(21)36/h6-12,14-16,20,22,26,37H,13H2,1-5H3,(H,35,44)(H3,30,31,33,34)/t16-,20?,22+,26?,28+,43-/m0/s1
• InChIKey: ZCIMEWCQPVIFLV-RAUJGKDTSA-N
• XLogP: 3.84
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	3.84
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-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 170654956) is propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is CNc1nc(N)nc2c1ncn2C1OC(CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is ZCIMEWCQPVIFLV-RAUJGKDTSA-N. The full InChI is InChI=1S/C28H35FN7O6PS/c1-15(2)40-25(38)16(3)35-43(44,42-19-12-8-10-17-9-6-7-11-18(17)19)39-13-20-22(37)28(4,29)26(41-20)36-14-32-21-23(31-5)33-27(30)34-24(21)36/h6-12,14-16,20,22,26,37H,13H2,1-5H3,(H,35,44)(H3,30,31,33,34)/t16-,20?,22+,26?,28+,43-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 647.67 g/mol, XLogP of 3.84, 11 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-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 170654956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).