[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C21H33N4O11P — CID 140966220

About [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 140966220) has the molecular formula C21H33N4O11P and a molecular weight of 548.49 g/mol. Its IUPAC name is [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 140966220
• Molecular Formula: C21H33N4O11P
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.19
• IUPAC Name: [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(COC(CCO)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C
• InChI: InChI=1S/C21H33N4O11P/c1-14(2)35-20(27)30-11-33-37(29,34-12-31-21(28)36-15(3)4)13-32-17(7-8-26)9-16-5-6-18-19(22)23-10-24-25(16)18/h5-6,10,14-15,17,26H,7-9,11-13H2,1-4H3,(H2,22,23,24)
• InChIKey: VBUJFVSWYYTVPW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 192.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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 [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 140966220) is [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COC(CCO)Cc1ccc2c(N)ncnn12)OCOC(=O)OC(C)C.

What is the InChIKey of [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is VBUJFVSWYYTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N4O11P/c1-14(2)35-20(27)30-11-33-37(29,34-12-31-21(28)36-15(3)4)13-32-17(7-8-26)9-16-5-6-18-19(22)23-10-24-25(16)18/h5-6,10,14-15,17,26H,7-9,11-13H2,1-4H3,(H2,22,23,24).

What are the key properties of [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 548.49 g/mol, XLogP of 2.84, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 140966220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).