ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C24H32F2N7O6PS — CID 158083903

About ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 158083903) has the molecular formula C24H32F2N7O6PS and a molecular weight of 615.60 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 158083903
• Molecular Formula: C24H32F2N7O6PS
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.18
• IUPAC Name: ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)N[P@](=S)(OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)N)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H32F2N7O6PS/c1-6-36-20(34)14(2)31-40(41,39-16-10-8-7-9-11-16)37-12-24(26)21(35)23(4,25)22(38-24)33-13-28-17-18(32(5)27)29-15(3)30-19(17)33/h7-11,13-14,21-22,35H,6,12,27H2,1-5H3,(H,31,41)/t14-,21+,22-,23-,24-,40+/m1/s1
• InChIKey: ZUPPCGLGQXUQTG-XLHWBURVSA-N
• XLogP: 2.59
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 158083903) is ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@](=S)(OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)N)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is ZUPPCGLGQXUQTG-XLHWBURVSA-N. The full InChI is InChI=1S/C24H32F2N7O6PS/c1-6-36-20(34)14(2)31-40(41,39-16-10-8-7-9-11-16)37-12-24(26)21(35)23(4,25)22(38-24)33-13-28-17-18(32(5)27)29-15(3)30-19(17)33/h7-11,13-14,21-22,35H,6,12,27H2,1-5H3,(H,31,41)/t14-,21+,22-,23-,24-,40+/m1/s1.

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

ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 615.60 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 158083903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).