propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate

C31H46N5O10P — CID 158573472

About propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate

propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate (PubChem CID 158573472) has the molecular formula C31H46N5O10P and a molecular weight of 679.71 g/mol. Its IUPAC name is propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate
• PubChem CID: 158573472
• Molecular Formula: C31H46N5O10P
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.30
• IUPAC Name: propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate
• SMILES: Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@H](C)C(=O)OC(C)C)N[C@H](C)C(=O)OC(C)C)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12
• InChI: InChI=1S/C31H46N5O10P/c1-17(2)27(37)45-26-24(46-31(15-32,30(26,10)40)25-12-11-23-21(8)33-16-34-36(23)25)13-42-47(41,14-20(7)28(38)43-18(3)4)35-22(9)29(39)44-19(5)6/h11-12,16-20,22,24,26,40H,13-14H2,1-10H3,(H,35,41)/t20-,22+,24+,26+,30+,31-,47?/m0/s1
• InChIKey: LGVHQSYELCMGSR-YWWZIKIOSA-N
• XLogP: 3.20
• TPSA: 200.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate (CID 158573472) is propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate is Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(C[C@H](C)C(=O)OC(C)C)N[C@H](C)C(=O)OC(C)C)[C@@H](OC(=O)C(C)C)[C@@]3(C)O)ccc12.

What is the InChIKey of propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate?

The InChIKey is LGVHQSYELCMGSR-YWWZIKIOSA-N. The full InChI is InChI=1S/C31H46N5O10P/c1-17(2)27(37)45-26-24(46-31(15-32,30(26,10)40)25-12-11-23-21(8)33-16-34-36(23)25)13-42-47(41,14-20(7)28(38)43-18(3)4)35-22(9)29(39)44-19(5)6/h11-12,16-20,22,24,26,40H,13-14H2,1-10H3,(H,35,41)/t20-,22+,24+,26+,30+,31-,47?/m0/s1.

What are the key properties of propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate?

propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate has a molecular weight of 679.71 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-3-[[(2R,3R,4R,5R)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158573472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).