[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate

C29H37N6O8P — CID 90048788

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 90048788) has the molecular formula C29H37N6O8P and a molecular weight of 628.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 90048788
• Molecular Formula: C29H37N6O8P
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.24
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C29H37N6O8P/c1-17(2)26(36)41-24-22(14-39-44(43-20-10-8-7-9-11-20)34-19(5)27(37)40-18(3)4)42-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23/h7-13,16-19,22,24,34,38H,14H2,1-6H3,(H2,31,32,33)/t19-,22-,24-,28-,29+,44?/m1/s1
• InChIKey: GONIKKMXMAHWDD-YZNWSJMZSA-N
• XLogP: 3.00
• TPSA: 192.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate (CID 90048788) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate is CC(C)OC(=O)[C@@H](C)NP(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

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

The InChIKey is GONIKKMXMAHWDD-YZNWSJMZSA-N. The full InChI is InChI=1S/C29H37N6O8P/c1-17(2)26(36)41-24-22(14-39-44(43-20-10-8-7-9-11-20)34-19(5)27(37)40-18(3)4)42-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23/h7-13,16-19,22,24,34,38H,14H2,1-6H3,(H2,31,32,33)/t19-,22-,24-,28-,29+,44?/m1/s1.

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

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 628.62 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 90048788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).