propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

C17H20N5O7PS — CID 169313009

About propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (PubChem CID 169313009) has the molecular formula C17H20N5O7PS and a molecular weight of 469.42 g/mol. Its IUPAC name is propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
• PubChem CID: 169313009
• Molecular Formula: C17H20N5O7PS
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.08
• IUPAC Name: propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
• SMILES: CC(C)OC(=O)CO[P@@]1(=S)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O1
• InChI: InChI=1S/C17H20N5O7PS/c1-9(2)27-13(23)6-26-30(31)25-5-11-14(29-30)15(24)17(7-18,28-11)12-4-3-10-16(19)20-8-21-22(10)12/h3-4,8-9,11,14-15,24H,5-6H2,1-2H3,(H2,19,20,21)/t11-,14-,15-,17+,30+/m1/s1
• InChIKey: WWHALLLWDJOJHH-FDKPLODBSA-N
• XLogP: 0.40
• TPSA: 163.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?

The IUPAC name of propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (CID 169313009) is propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

What is the SMILES notation for propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?

The canonical SMILES for propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is CC(C)OC(=O)CO[P@@]1(=S)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O1.

What is the InChIKey of propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?

The InChIKey is WWHALLLWDJOJHH-FDKPLODBSA-N. The full InChI is InChI=1S/C17H20N5O7PS/c1-9(2)27-13(23)6-26-30(31)25-5-11-14(29-30)15(24)17(7-18,28-11)12-4-3-10-16(19)20-8-21-22(10)12/h3-4,8-9,11,14-15,24H,5-6H2,1-2H3,(H2,19,20,21)/t11-,14-,15-,17+,30+/m1/s1.

What are the key properties of propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?

propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate has a molecular weight of 469.42 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is sourced from PubChem (CID 169313009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).