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

C26H34F2N5O8P — CID 126550056

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

propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126550056) has the molecular formula C26H34F2N5O8P and a molecular weight of 613.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126550056
• Molecular Formula: C26H34F2N5O8P
• Molecular Weight: 613.56 g/mol
• Exact Mass: 613.21
• IUPAC Name: propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COCc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C26H34F2N5O8P/c1-15(2)39-22(34)16(3)32-42(36,41-18-10-8-7-9-11-18)38-13-26(28)23(35)25(5,27)24(40-26)33-14-29-20-19(12-37-6)30-17(4)31-21(20)33/h7-11,14-16,23-24,35H,12-13H2,1-6H3,(H,32,36)/t16?,23-,24+,25+,26+,42-/m0/s1
• InChIKey: MNSJKIJAFVAEEH-DHPFTOGNSA-N
• XLogP: 3.70
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	3.70
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 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126550056) is propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COCc1nc(C)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is MNSJKIJAFVAEEH-DHPFTOGNSA-N. The full InChI is InChI=1S/C26H34F2N5O8P/c1-15(2)39-22(34)16(3)32-42(36,41-18-10-8-7-9-11-18)38-13-26(28)23(35)25(5,27)24(40-26)33-14-29-20-19(12-37-6)30-17(4)31-21(20)33/h7-11,14-16,23-24,35H,12-13H2,1-6H3,(H,32,36)/t16?,23-,24+,25+,26+,42-/m0/s1.

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

propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 613.56 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-5-[6-(methoxymethyl)-2-methylpurin-9-yl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126550056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).