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

C29H38N6O9P+ — CID 90048823

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

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium (PubChem CID 90048823) has the molecular formula C29H38N6O9P+ and a molecular weight of 645.63 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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium.

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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium
• PubChem CID: 90048823
• Molecular Formula: C29H38N6O9P+
• Molecular Weight: 645.63 g/mol
• Exact Mass: 645.24
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium
• SMILES: CC(C)OC(=O)[C@@H](C)N[P+](O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C29H38N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,34,38-39H,14H2,1-6H3,(H2,31,32,33)/q+1/t19-,22-,24-,28-,29+,45?/m1/s1
• InChIKey: MUKBAXQXOSXEDZ-XHELWTGGSA-N
• XLogP: 2.44
• TPSA: 212.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium?

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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium (CID 90048823) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium.

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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium?

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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium is CC(C)OC(=O)[C@@H](C)N[P+](O)(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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium?

The InChIKey is MUKBAXQXOSXEDZ-XHELWTGGSA-N. The full InChI is InChI=1S/C29H38N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,34,38-39H,14H2,1-6H3,(H2,31,32,33)/q+1/t19-,22-,24-,28-,29+,45?/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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium has a molecular weight of 645.63 g/mol, XLogP of 2.44, 12 rotatable bonds, 4 hydrogen bond donors, and 15 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-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxy-hydroxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanium is sourced from PubChem (CID 90048823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).