[(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate

C40H64N5O13P — CID 177305219

About [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 177305219) has the molecular formula C40H64N5O13P and a molecular weight of 853.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 177305219
• Molecular Formula: C40H64N5O13P
• Molecular Weight: 853.95 g/mol
• Exact Mass: 853.42
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(OCOC(=O)OC(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C40H64N5O13P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-50-24-20-25-52-59(49,54-29-51-39(48)55-30(2)3)53-26-34-36(56-31(4)46)37(57-32(5)47)40(27-41,58-34)35-22-21-33-38(42)43-28-44-45(33)35/h21-22,28,30,34,36-37H,6-20,23-26,29H2,1-5H3,(H2,42,43,44)/t34-,36-,37-,40+,59?/m1/s1
• InChIKey: YEJCQCSHWZVPAS-KNAXMYGJSA-N
• XLogP: 7.86
• TPSA: 231.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.95
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate (CID 177305219) is [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate is CCCCCCCCCCCCCCCCOCCCOP(=O)(OCOC(=O)OC(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is YEJCQCSHWZVPAS-KNAXMYGJSA-N. The full InChI is InChI=1S/C40H64N5O13P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-50-24-20-25-52-59(49,54-29-51-39(48)55-30(2)3)53-26-34-36(56-31(4)46)37(57-32(5)47)40(27-41,58-34)35-22-21-33-38(42)43-28-44-45(33)35/h21-22,28,30,34,36-37H,6-20,23-26,29H2,1-5H3,(H2,42,43,44)/t34-,36-,37-,40+,59?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate?

[(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 853.95 g/mol, XLogP of 7.86, 30 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 177305219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).