propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C20H30F2N5O6P — CID 159639536

About propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 159639536) has the molecular formula C20H30F2N5O6P and a molecular weight of 505.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 159639536
• Molecular Formula: C20H30F2N5O6P
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(F)(F)C1(C)CO
• InChI: InChI=1S/C20H30F2N5O6P/c1-11(2)32-17(29)12(3)26-34(5,30)31-8-14-19(4,9-28)20(21,22)18(33-14)27-10-25-15-13(23)6-7-24-16(15)27/h6-7,10-12,14,18,28H,8-9H2,1-5H3,(H2,23,24)(H,26,30)/t12-,14+,18+,19?,34?/m0/s1
• InChIKey: ZRYRJJIDXJEVDK-QSJFQJOASA-N
• XLogP: 2.31
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 159639536) is propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(F)(F)C1(C)CO.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The InChIKey is ZRYRJJIDXJEVDK-QSJFQJOASA-N. The full InChI is InChI=1S/C20H30F2N5O6P/c1-11(2)32-17(29)12(3)26-34(5,30)31-8-14-19(4,9-28)20(21,22)18(33-14)27-10-25-15-13(23)6-7-24-16(15)27/h6-7,10-12,14,18,28H,8-9H2,1-5H3,(H2,23,24)(H,26,30)/t12-,14+,18+,19?,34?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 505.46 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 159639536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).