S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C25H38N5O7PS2 — CID 123341411

About S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 123341411) has the molecular formula C25H38N5O7PS2 and a molecular weight of 615.72 g/mol. Its IUPAC name is S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 123341411
• Molecular Formula: C25H38N5O7PS2
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.20
• IUPAC Name: S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: C=CC1C(c2ccc3c(N)ncnn23)OC(CN=C)(COP(=O)(OCCSC)OCCSC(=O)C(C)(C)C)C1O
• InChI: InChI=1S/C25H38N5O7PS2/c1-7-17-20(18-8-9-19-22(26)28-16-29-30(18)19)37-25(14-27-5,21(17)31)15-36-38(33,34-10-12-39-6)35-11-13-40-23(32)24(2,3)4/h7-9,16-17,20-21,31H,1,5,10-15H2,2-4,6H3,(H2,26,28,29)
• InChIKey: AVEFFUZIZNMGHJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 159.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 123341411) is S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is C=CC1C(c2ccc3c(N)ncnn23)OC(CN=C)(COP(=O)(OCCSC)OCCSC(=O)C(C)(C)C)C1O.

What is the InChIKey of S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is AVEFFUZIZNMGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N5O7PS2/c1-7-17-20(18-8-9-19-22(26)28-16-29-30(18)19)37-25(14-27-5,21(17)31)15-36-38(33,34-10-12-39-6)35-11-13-40-23(32)24(2,3)4/h7-9,16-17,20-21,31H,1,5,10-15H2,2-4,6H3,(H2,26,28,29).

What are the key properties of S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 615.72 g/mol, XLogP of 3.81, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123341411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).