propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C74H97F3N15O21P3 — CID 158318149

About propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158318149) has the molecular formula C74H97F3N15O21P3 and a molecular weight of 1682.59 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158318149
• Molecular Formula: C74H97F3N15O21P3
• Molecular Weight: 1682.59 g/mol
• Exact Mass: 1681.61
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@]1(C)F.Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)C[C@@]2(C)F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)C[C@@]2(C)F)c(=O)[nH]1
• InChI: InChI=1S/C26H35FN5O7P.2C24H31FN5O7P/c1-7-35-23-21-22(29-18(5)30-23)32(15-28-21)25-26(6,27)13-20(38-25)14-36-40(34,39-19-11-9-8-10-12-19)31-17(4)24(33)37-16(2)3;2*1-14(2)35-22(32)15(3)29-38(33,37-17-9-7-6-8-10-17)34-12-18-11-24(5,25)23(36-18)30-13-26-19-20(30)27-16(4)28-21(19)31/h8-12,15-17,20,25H,7,13-14H2,1-6H3,(H,31,34);2*6-10,13-15,18,23H,11-12H2,1-5H3,(H,29,33)(H,27,28,31)/t17-,20+,25-,26-,40+;15-,18+,23-,24-,38+;15-,18+,23-,24-,38-/m111/s1
• InChIKey: GONCUINJWKVYAQ-JRXLVNPSSA-N
• XLogP: 11.84
• TPSA: 429.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.59
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158318149) is propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@]1(C)F.Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)C[C@@]2(C)F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)C[C@@]2(C)F)c(=O)[nH]1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GONCUINJWKVYAQ-JRXLVNPSSA-N. The full InChI is InChI=1S/C26H35FN5O7P.2C24H31FN5O7P/c1-7-35-23-21-22(29-18(5)30-23)32(15-28-21)25-26(6,27)13-20(38-25)14-36-40(34,39-19-11-9-8-10-12-19)31-17(4)24(33)37-16(2)3;2*1-14(2)35-22(32)15(3)29-38(33,37-17-9-7-6-8-10-17)34-12-18-11-24(5,25)23(36-18)30-13-26-19-20(30)27-16(4)28-21(19)31/h8-12,15-17,20,25H,7,13-14H2,1-6H3,(H,31,34);2*6-10,13-15,18,23H,11-12H2,1-5H3,(H,29,33)(H,27,28,31)/t17-,20+,25-,26-,40+;15-,18+,23-,24-,38+;15-,18+,23-,24-,38-/m111/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1682.59 g/mol, XLogP of 11.84, 32 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158318149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).