[(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate

C22H26N6O10 — CID 170057559

About [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate

[(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate (PubChem CID 170057559) has the molecular formula C22H26N6O10 and a molecular weight of 534.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate
• PubChem CID: 170057559
• Molecular Formula: C22H26N6O10
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.17
• IUPAC Name: [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate
• SMILES: CC(=O)OCOC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)C(C)C)ncnn23)O[C@@H]1COC(=O)CN
• InChI: InChI=1S/C22H26N6O10/c1-11(2)20(32)27-19-13-4-5-15(28(13)26-9-25-19)22(8-24)18(31)17(14(38-22)7-34-16(30)6-23)37-21(33)36-10-35-12(3)29/h4-5,9,11,14,17-18,31H,6-7,10,23H2,1-3H3,(H,25,26,27,32)/t14-,17-,18-,22+/m1/s1
• InChIKey: QPWMJRLAKUETBF-YEZBQYDXSA-N
• XLogP: -0.65
• TPSA: 226.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate?

The IUPAC name of [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate (CID 170057559) is [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate.

What is the SMILES notation for [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate?

The canonical SMILES for [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate is CC(=O)OCOC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)C(C)C)ncnn23)O[C@@H]1COC(=O)CN.

What is the InChIKey of [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate?

The InChIKey is QPWMJRLAKUETBF-YEZBQYDXSA-N. The full InChI is InChI=1S/C22H26N6O10/c1-11(2)20(32)27-19-13-4-5-15(28(13)26-9-25-19)22(8-24)18(31)17(14(38-22)7-34-16(30)6-23)37-21(33)36-10-35-12(3)29/h4-5,9,11,14,17-18,31H,6-7,10,23H2,1-3H3,(H,25,26,27,32)/t14-,17-,18-,22+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate?

[(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate has a molecular weight of 534.48 g/mol, XLogP of -0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate is sourced from PubChem (CID 170057559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).