[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate

C23H34N4O10 — CID 176922661

About [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate

[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate (PubChem CID 176922661) has the molecular formula C23H34N4O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate
• PubChem CID: 176922661
• Molecular Formula: C23H34N4O10
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.23
• IUPAC Name: [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate
• SMILES: COC(COC(=O)OC(C)C)[C@@H](OC(=O)OC(C)C)[C@@H](OC(=O)OC(C)C)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C23H34N4O10/c1-12(2)33-21(28)32-10-17(31-7)19(37-23(30)35-14(5)6)18(36-22(29)34-13(3)4)15-8-9-16-20(24)25-11-26-27(15)16/h8-9,11-14,17-19H,10H2,1-7H3,(H2,24,25,26)/t17?,18-,19+/m0/s1
• InChIKey: LWFQUVPZDUXNII-JLMCIHFGSA-N
• XLogP: 3.42
• TPSA: 172.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate?

The IUPAC name of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate (CID 176922661) is [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate.

What is the SMILES notation for [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate?

The canonical SMILES for [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate is COC(COC(=O)OC(C)C)[C@@H](OC(=O)OC(C)C)[C@@H](OC(=O)OC(C)C)c1ccc2c(N)ncnn12.

What is the InChIKey of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate?

The InChIKey is LWFQUVPZDUXNII-JLMCIHFGSA-N. The full InChI is InChI=1S/C23H34N4O10/c1-12(2)33-21(28)32-10-17(31-7)19(37-23(30)35-14(5)6)18(36-22(29)34-13(3)4)15-8-9-16-20(24)25-11-26-27(15)16/h8-9,11-14,17-19H,10H2,1-7H3,(H2,24,25,26)/t17?,18-,19+/m0/s1.

What are the key properties of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate?

[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate has a molecular weight of 526.54 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate is sourced from PubChem (CID 176922661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).