[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate

C23H35N4O8P — CID 165001981

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate (PubChem CID 165001981) has the molecular formula C23H35N4O8P and a molecular weight of 526.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate
• PubChem CID: 165001981
• Molecular Formula: C23H35N4O8P
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.22
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate
• SMILES: CCCCCCCCOCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H35N4O8P/c1-3-4-5-6-7-8-11-32-12-13-33-36(30,31)34-14-19-21(28)22(29)23(15-24,35-19)20-10-9-18-17(2)25-16-26-27(18)20/h9-10,16,19,21-22,28-29H,3-8,11-14H2,1-2H3,(H,30,31)/t19-,21-,22-,23+/m1/s1
• InChIKey: URHOQZIVPFCWHQ-ADHNFCLRSA-N
• XLogP: 2.39
• TPSA: 168.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate (CID 165001981) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate is CCCCCCCCOCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate?

The InChIKey is URHOQZIVPFCWHQ-ADHNFCLRSA-N. The full InChI is InChI=1S/C23H35N4O8P/c1-3-4-5-6-7-8-11-32-12-13-33-36(30,31)34-14-19-21(28)22(29)23(15-24,35-19)20-10-9-18-17(2)25-16-26-27(18)20/h9-10,16,19,21-22,28-29H,3-8,11-14H2,1-2H3,(H,30,31)/t19-,21-,22-,23+/m1/s1.

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

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate has a molecular weight of 526.53 g/mol, XLogP of 2.39, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate is sourced from PubChem (CID 165001981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).