propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H38FN6O7P — CID 134216268

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134216268) has the molecular formula C28H38FN6O7P and a molecular weight of 620.62 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134216268
• Molecular Formula: C28H38FN6O7P
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C)C2CC2)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C28H38FN6O7P/c1-16(2)40-26(37)17(3)33-43(38,42-20-10-8-7-9-11-20)39-14-21-23(36)28(5,29)27(41-21)35-15-30-22-24(34(6)19-12-13-19)31-18(4)32-25(22)35/h7-11,15-17,19,21,23,27,36H,12-14H2,1-6H3,(H,33,38)/t17-,21+,23+,27+,28+,43?/m0/s1
• InChIKey: DZFQNRQTEYTTIN-GUYSXDDZSA-N
• XLogP: 3.85
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134216268) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc(N(C)C2CC2)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DZFQNRQTEYTTIN-GUYSXDDZSA-N. The full InChI is InChI=1S/C28H38FN6O7P/c1-16(2)40-26(37)17(3)33-43(38,42-20-10-8-7-9-11-20)39-14-21-23(36)28(5,29)27(41-21)35-15-30-22-24(34(6)19-12-13-19)31-18(4)32-25(22)35/h7-11,15-17,19,21,23,27,36H,12-14H2,1-6H3,(H,33,38)/t17-,21+,23+,27+,28+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 620.62 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 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-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134216268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).