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

C24H33FN7O6PS — CID 170654951

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

propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 170654951) has the molecular formula C24H33FN7O6PS and a molecular weight of 597.61 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 170654951
• Molecular Formula: C24H33FN7O6PS
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.19
• IUPAC Name: propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2C1OC(CO[P@](=S)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C24H33FN7O6PS/c1-13(2)36-21(34)14(3)31-39(40,38-15-9-7-6-8-10-15)35-11-16-18(33)24(4,25)22(37-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,40)(H3,26,27,29,30)/t14-,16?,18-,22?,24-,39-/m1/s1
• InChIKey: KMROSUVKTFAPNL-STZQJKCXSA-N
• XLogP: 2.69
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	2.69
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 (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 170654951) is propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CNc1nc(N)nc2c1ncn2C1OC(CO[P@](=S)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is KMROSUVKTFAPNL-STZQJKCXSA-N. The full InChI is InChI=1S/C24H33FN7O6PS/c1-13(2)36-21(34)14(3)31-39(40,38-15-9-7-6-8-10-15)35-11-16-18(33)24(4,25)22(37-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,40)(H3,26,27,29,30)/t14-,16?,18-,22?,24-,39-/m1/s1.

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

propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 597.61 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 170654951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).