[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate

C28H43N6O10P — CID 169313021

About [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate (PubChem CID 169313021) has the molecular formula C28H43N6O10P and a molecular weight of 654.66 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate
• PubChem CID: 169313021
• Molecular Formula: C28H43N6O10P
• Molecular Weight: 654.66 g/mol
• Exact Mass: 654.28
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate
• SMILES: CCCC(CCC)C(=O)OCO[P@@](=O)(NC(C)(C)C(=O)OC(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H43N6O10P/c1-7-9-18(10-8-2)25(37)40-16-42-45(39,33-27(5,6)26(38)43-17(3)4)41-13-20-22(35)23(36)28(14-29,44-20)21-12-11-19-24(30)31-15-32-34(19)21/h11-12,15,17-18,20,22-23,35-36H,7-10,13,16H2,1-6H3,(H,33,39)(H2,30,31,32)/t20-,22-,23-,28+,45-/m1/s1
• InChIKey: JDJOKBYLGZZQDB-YZNQHDHWSA-N
• XLogP: 2.33
• TPSA: 229.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.66
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate (CID 169313021) is [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCO[P@@](=O)(NC(C)(C)C(=O)OC(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate?

The InChIKey is JDJOKBYLGZZQDB-YZNQHDHWSA-N. The full InChI is InChI=1S/C28H43N6O10P/c1-7-9-18(10-8-2)25(37)40-16-42-45(39,33-27(5,6)26(38)43-17(3)4)41-13-20-22(35)23(36)28(14-29,44-20)21-12-11-19-24(30)31-15-32-34(19)21/h11-12,15,17-18,20,22-23,35-36H,7-10,13,16H2,1-6H3,(H,33,39)(H2,30,31,32)/t20-,22-,23-,28+,45-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate?

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate has a molecular weight of 654.66 g/mol, XLogP of 2.33, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate is sourced from PubChem (CID 169313021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).