(4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

C40H60N5O8P — CID 169048129

About (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

(4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (PubChem CID 169048129) has the molecular formula C40H60N5O8P and a molecular weight of 769.92 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.

Molecular Properties

• Compound Name: (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
• PubChem CID: 169048129
• Molecular Formula: C40H60N5O8P
• Molecular Weight: 769.92 g/mol
• Exact Mass: 769.42
• IUPAC Name: (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
• SMILES: CCCCCCCCCOCCCCCCCCCC[C@H](COP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)C(O)[C@H]2O1)OCc1ccccc1
• InChI: InChI=1S/C40H60N5O8P/c1-2-3-4-5-9-12-18-25-48-26-19-13-10-7-6-8-11-17-22-33(49-27-32-20-15-14-16-21-32)28-50-54(47)51-29-35-37(53-54)38(46)40(30-41,52-35)36-24-23-34-39(42)43-31-44-45(34)36/h14-16,20-21,23-24,31,33,35,37-38,46H,2-13,17-19,22,25-29H2,1H3,(H2,42,43,44)/t33-,35-,37+,38?,40+,54?/m1/s1
• InChIKey: OKPLYILVEONHPS-ZBLNRXKMSA-N
• XLogP: 8.19
• TPSA: 172.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.92
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
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 (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

The IUPAC name of (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (CID 169048129) is (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.

What is the SMILES notation for (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

The canonical SMILES for (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is CCCCCCCCCOCCCCCCCCCC[C@H](COP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)C(O)[C@H]2O1)OCc1ccccc1.

What is the InChIKey of (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

The InChIKey is OKPLYILVEONHPS-ZBLNRXKMSA-N. The full InChI is InChI=1S/C40H60N5O8P/c1-2-3-4-5-9-12-18-25-48-26-19-13-10-7-6-8-11-17-22-33(49-27-32-20-15-14-16-21-32)28-50-54(47)51-29-35-37(53-54)38(46)40(30-41,52-35)36-24-23-34-39(42)43-31-44-45(34)36/h14-16,20-21,23-24,31,33,35,37-38,46H,2-13,17-19,22,25-29H2,1H3,(H2,42,43,44)/t33-,35-,37+,38?,40+,54?/m1/s1.

What are the key properties of (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

(4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile has a molecular weight of 769.92 g/mol, XLogP of 8.19, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is sourced from PubChem (CID 169048129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).