propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H31N4O10P — CID 177364812

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177364812) has the molecular formula C24H31N4O10P and a molecular weight of 566.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 177364812
• Molecular Formula: C24H31N4O10P
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1ncc([C@@H]2O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@H]2O)c(OC)n1
• InChI: InChI=1S/C24H31N4O10P/c1-14(2)36-22(31)15(3)28-39(32,38-16-9-7-6-8-10-16)35-13-24(12-25)20(30)18(29)19(37-24)17-11-26-23(34-5)27-21(17)33-4/h6-11,14-15,18-20,29-30H,13H2,1-5H3,(H,28,32)/t15-,18-,19-,20-,24+,39-/m0/s1
• InChIKey: FMXMPGOKMPLZTG-LFHIODGUSA-N
• XLogP: 1.68
• TPSA: 191.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	1.68
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-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177364812) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1ncc([C@@H]2O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@H]2O)c(OC)n1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FMXMPGOKMPLZTG-LFHIODGUSA-N. The full InChI is InChI=1S/C24H31N4O10P/c1-14(2)36-22(31)15(3)28-39(32,38-16-9-7-6-8-10-16)35-13-24(12-25)20(30)18(29)19(37-24)17-11-26-23(34-5)27-21(17)33-4/h6-11,14-15,18-20,29-30H,13H2,1-5H3,(H,28,32)/t15-,18-,19-,20-,24+,39-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.50 g/mol, XLogP of 1.68, 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-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177364812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).