[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate

C33H56N5O9P — CID 176768833

About [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate

[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate (PubChem CID 176768833) has the molecular formula C33H56N5O9P and a molecular weight of 697.81 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate
• PubChem CID: 176768833
• Molecular Formula: C33H56N5O9P
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.38
• IUPAC Name: [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate
• SMILES: CCCCCCCCCOCCCCCCCCCC[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O
• InChI: InChI=1S/C33H56N5O9P/c1-2-3-4-5-9-12-15-20-44-21-16-13-10-7-6-8-11-14-17-26(39)22-45-48(42,43)46-23-28-30(40)31(41)33(24-34,47-28)29-19-18-27-32(35)36-25-37-38(27)29/h18-19,25-26,28,30-31,39-41H,2-17,20-23H2,1H3,(H,42,43)(H2,35,36,37)/t26-,28-,30?,31+,33+/m1/s1
• InChIKey: RCGHQMNLIXJRPB-GUNIPFCPSA-N
• XLogP: 4.92
• TPSA: 214.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate (CID 176768833) is [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate is CCCCCCCCCOCCCCCCCCCC[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O.

What is the InChIKey of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate?

The InChIKey is RCGHQMNLIXJRPB-GUNIPFCPSA-N. The full InChI is InChI=1S/C33H56N5O9P/c1-2-3-4-5-9-12-15-20-44-21-16-13-10-7-6-8-11-14-17-26(39)22-45-48(42,43)46-23-28-30(40)31(41)33(24-34,47-28)29-19-18-27-32(35)36-25-37-38(27)29/h18-19,25-26,28,30-31,39-41H,2-17,20-23H2,1H3,(H,42,43)(H2,35,36,37)/t26-,28-,30?,31+,33+/m1/s1.

What are the key properties of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate?

[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate has a molecular weight of 697.81 g/mol, XLogP of 4.92, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate is sourced from PubChem (CID 176768833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).