4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile

C41H64FN5O7P2 — CID 170082731

About 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile

4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile (PubChem CID 170082731) has the molecular formula C41H64FN5O7P2 and a molecular weight of 819.94 g/mol. Its IUPAC name is 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile
• PubChem CID: 170082731
• Molecular Formula: C41H64FN5O7P2
• Molecular Weight: 819.94 g/mol
• Exact Mass: 819.43
• IUPAC Name: 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile
• SMILES: [H]P=P(O)(OC[C@@H](CCCCCCCCCCCCCCCCCCC)OCc1ccc(C#N)c(F)c1)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C41H64FN5O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(51-27-31-21-22-32(26-43)34(42)25-31)28-52-56(50,55)53-29-36-38(48)39(49)41(2,54-36)37-24-23-35-40(44)45-30-46-47(35)37/h21-25,30,33,36,38-39,48-50,55H,3-20,27-29H2,1-2H3,(H2,44,45,46)/t33-,36-,38-,39-,41+,56?/m1/s1
• InChIKey: GSEZOVHDRLBZOQ-CXHCTXPZSA-N
• XLogP: 9.13
• TPSA: 177.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.94
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
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 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile (CID 170082731) is 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile is [H]P=P(O)(OC[C@@H](CCCCCCCCCCCCCCCCCCC)OCc1ccc(C#N)c(F)c1)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile?

The InChIKey is GSEZOVHDRLBZOQ-CXHCTXPZSA-N. The full InChI is InChI=1S/C41H64FN5O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(51-27-31-21-22-32(26-43)34(42)25-31)28-52-56(50,55)53-29-36-38(48)39(49)41(2,54-36)37-24-23-35-40(44)45-30-46-47(35)37/h21-25,30,33,36,38-39,48-50,55H,3-20,27-29H2,1-2H3,(H2,44,45,46)/t33-,36-,38-,39-,41+,56?/m1/s1.

What are the key properties of 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile?

4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 819.94 g/mol, XLogP of 9.13, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxyhenicosan-2-yl]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 170082731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).