ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate

C24H27N4O9P — CID 167225827

About ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate

ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate (PubChem CID 167225827) has the molecular formula C24H27N4O9P and a molecular weight of 546.47 g/mol. Its IUPAC name is ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
• PubChem CID: 167225827
• Molecular Formula: C24H27N4O9P
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.15
• IUPAC Name: ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
• SMILES: CCOC(=O)c1ccccc1COP1(=O)OC[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](OC(C)=O)[C@@H]2O1
• InChI: InChI=1S/C24H27N4O9P/c1-4-32-23(30)16-8-6-5-7-15(16)11-33-38(31)34-12-18-20(37-38)21(35-14(2)29)24(3,36-18)19-10-9-17-22(25)26-13-27-28(17)19/h5-10,13,18,20-21H,4,11-12H2,1-3H3,(H2,25,26,27)/t18-,20-,21-,24+,38?/m1/s1
• InChIKey: TVVZZQCWQWZPLZ-JPSASJKUSA-N
• XLogP: 2.77
• TPSA: 162.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
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 ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

The IUPAC name of ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate (CID 167225827) is ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate.

What is the SMILES notation for ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

The canonical SMILES for ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate is CCOC(=O)c1ccccc1COP1(=O)OC[C@H]2O[C@@](C)(c3ccc4c(N)ncnn34)[C@H](OC(C)=O)[C@@H]2O1.

What is the InChIKey of ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

The InChIKey is TVVZZQCWQWZPLZ-JPSASJKUSA-N. The full InChI is InChI=1S/C24H27N4O9P/c1-4-32-23(30)16-8-6-5-7-15(16)11-33-38(31)34-12-18-20(37-38)21(35-14(2)29)24(3,36-18)19-10-9-17-22(25)26-13-27-28(17)19/h5-10,13,18,20-21H,4,11-12H2,1-3H3,(H2,25,26,27)/t18-,20-,21-,24+,38?/m1/s1.

What are the key properties of ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?

ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate has a molecular weight of 546.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(4aR,6S,7R,7aR)-7-acetyloxy-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 167225827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).