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

C25H33F2N6O8P — CID 118594355

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118594355) has the molecular formula C25H33F2N6O8P and a molecular weight of 614.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118594355
• Molecular Formula: C25H33F2N6O8P
• Molecular Weight: 614.54 g/mol
• Exact Mass: 614.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COCc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C25H33F2N6O8P/c1-14(2)39-20(34)15(3)32-42(36,41-16-9-7-6-8-10-16)38-12-25(27)21(35)24(4,26)22(40-25)33-13-29-18-17(11-37-5)30-23(28)31-19(18)33/h6-10,13-15,21-22,35H,11-12H2,1-5H3,(H,32,36)(H2,28,30,31)/t15-,21-,22+,24+,25+,42?/m0/s1
• InChIKey: WLYKHPQYCOIZRG-UNWTUYFGSA-N
• XLogP: 2.97
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.54
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
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 (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118594355) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COCc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(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 (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WLYKHPQYCOIZRG-UNWTUYFGSA-N. The full InChI is InChI=1S/C25H33F2N6O8P/c1-14(2)39-20(34)15(3)32-42(36,41-16-9-7-6-8-10-16)38-12-25(27)21(35)24(4,26)22(40-25)33-13-29-18-17(11-37-5)30-23(28)31-19(18)33/h6-10,13-15,21-22,35H,11-12H2,1-5H3,(H,32,36)(H2,28,30,31)/t15-,21-,22+,24+,25+,42?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 614.54 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(methoxymethyl)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).