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

C30H50N5O8P — CID 167477468

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

[(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate (PubChem CID 167477468) has the molecular formula C30H50N5O8P and a molecular weight of 639.73 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate
• PubChem CID: 167477468
• Molecular Formula: C30H50N5O8P
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.34
• IUPAC Name: [(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCOC[C@@H](C)COP(=O)(O)OC[C@@]1(C#N)OC(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H50N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-40-18-23(2)19-41-44(38,39)42-21-30(20-31)28(37)26(36)27(43-30)24-15-16-25-29(32)33-22-34-35(24)25/h15-16,22-23,26-28,36-37H,3-14,17-19,21H2,1-2H3,(H,38,39)(H2,32,33,34)/t23-,26+,27?,28+,30-/m1/s1
• InChIKey: GECIUFHNBVSQRH-QKFDRSEJSA-N
• XLogP: 4.85
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate (CID 167477468) is [(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate.

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

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

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

The InChIKey is GECIUFHNBVSQRH-QKFDRSEJSA-N. The full InChI is InChI=1S/C30H50N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-40-18-23(2)19-41-44(38,39)42-21-30(20-31)28(37)26(36)27(43-30)24-15-16-25-29(32)33-22-34-35(24)25/h15-16,22-23,26-28,36-37H,3-14,17-19,21H2,1-2H3,(H,38,39)(H2,32,33,34)/t23-,26+,27?,28+,30-/m1/s1.

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

[(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate has a molecular weight of 639.73 g/mol, XLogP of 4.85, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167477468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).