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

C21H34FN6O5P — CID 157333829

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

propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 157333829) has the molecular formula C21H34FN6O5P and a molecular weight of 500.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
• PubChem CID: 157333829
• Molecular Formula: C21H34FN6O5P
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-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@H](F)C1(C)CCN
• InChI: InChI=1S/C21H34FN6O5P/c1-12(2)32-20(29)13(3)27-34(5,30)31-10-15-21(4,7-8-23)17(22)19(33-15)28-11-26-16-14(24)6-9-25-18(16)28/h6,9,11-13,15,17,19H,7-8,10,23H2,1-5H3,(H2,24,25)(H,27,30)/t13-,15+,17-,19+,21?,34?/m0/s1
• InChIKey: QGHAHGHITRYMGN-YZXREPOKSA-N
• XLogP: 2.37
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.37
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,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 157333829) is propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-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@H](F)C1(C)CCN.

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

The InChIKey is QGHAHGHITRYMGN-YZXREPOKSA-N. The full InChI is InChI=1S/C21H34FN6O5P/c1-12(2)32-20(29)13(3)27-34(5,30)31-10-15-21(4,7-8-23)17(22)19(33-15)28-11-26-16-14(24)6-9-25-18(16)28/h6,9,11-13,15,17,19H,7-8,10,23H2,1-5H3,(H2,24,25)(H,27,30)/t13-,15+,17-,19+,21?,34?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 500.51 g/mol, XLogP of 2.37, 10 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,4R,5R)-3-(2-aminoethyl)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 157333829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).