[(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate

C28H40N4O9 — CID 170197119

About [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate (PubChem CID 170197119) has the molecular formula C28H40N4O9 and a molecular weight of 576.65 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 170197119
• Molecular Formula: C28H40N4O9
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)OC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(NC(=O)C(C)C)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C28H40N4O9/c1-14(2)24(33)31-23-18-10-11-20(32(18)30-13-29-23)28(9)22(40-26(35)16(5)6)21(39-25(34)15(3)4)19(41-28)12-37-27(36)38-17(7)8/h10-11,13-17,19,21-22H,12H2,1-9H3,(H,29,30,31,33)/t19-,21-,22-,28+/m1/s1
• InChIKey: HSVUVKCPYFZHFF-PRAAUKRBSA-N
• XLogP: 3.63
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate (CID 170197119) is [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate is CC(C)OC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(NC(=O)C(C)C)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is HSVUVKCPYFZHFF-PRAAUKRBSA-N. The full InChI is InChI=1S/C28H40N4O9/c1-14(2)24(33)31-23-18-10-11-20(32(18)30-13-29-23)28(9)22(40-26(35)16(5)6)21(39-25(34)15(3)4)19(41-28)12-37-27(36)38-17(7)8/h10-11,13-17,19,21-22H,12H2,1-9H3,(H,29,30,31,33)/t19-,21-,22-,28+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 576.65 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 170197119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).