[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate

C25H29N6O9PS — CID 169313059

About [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate

[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate (PubChem CID 169313059) has the molecular formula C25H29N6O9PS and a molecular weight of 620.58 g/mol. Its IUPAC name is [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate
• PubChem CID: 169313059
• Molecular Formula: C25H29N6O9PS
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.15
• IUPAC Name: [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]3O[C@@]2(C#N)c2ccc3c(N)ncnn23)cc1
• InChI: InChI=1S/C25H29N6O9PS/c1-3-11-30(12-4-2)42(35,36)17-7-5-16(6-8-17)24(32)38-22-21-19(13-37-41(33,34)40-21)39-25(22,14-26)20-10-9-18-23(27)28-15-29-31(18)20/h5-10,15,19,21-22H,3-4,11-13H2,1-2H3,(H,33,34)(H2,27,28,29)/t19-,21-,22-,25+/m1/s1
• InChIKey: KXZDWFBMMUWZOC-DYZUWXGSSA-N
• XLogP: 1.98
• TPSA: 208.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
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 [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate?

The IUPAC name of [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate (CID 169313059) is [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate.

What is the SMILES notation for [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate?

The canonical SMILES for [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O[C@@H]2[C@@H]3OP(=O)(O)OC[C@H]3O[C@@]2(C#N)c2ccc3c(N)ncnn23)cc1.

What is the InChIKey of [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate?

The InChIKey is KXZDWFBMMUWZOC-DYZUWXGSSA-N. The full InChI is InChI=1S/C25H29N6O9PS/c1-3-11-30(12-4-2)42(35,36)17-7-5-16(6-8-17)24(32)38-22-21-19(13-37-41(33,34)40-21)39-25(22,14-26)20-10-9-18-23(27)28-15-29-31(18)20/h5-10,15,19,21-22H,3-4,11-13H2,1-2H3,(H,33,34)(H2,27,28,29)/t19-,21-,22-,25+/m1/s1.

What are the key properties of [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate?

[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate has a molecular weight of 620.58 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 169313059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).