[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate

C18H21N5O8 — CID 170201372

About [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 170201372) has the molecular formula C18H21N5O8 and a molecular weight of 435.39 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
• PubChem CID: 170201372
• Molecular Formula: C18H21N5O8
• Molecular Weight: 435.39 g/mol
• Exact Mass: 435.14
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
• SMILES: COC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)O
• InChI: InChI=1S/C18H21N5O8/c1-9(24)29-14-12(6-28-17(26)27-3)31-18(7-19,15(14)30-10(2)25)13-5-4-11-16(20)21-8-22-23(11)13/h4-5,8-9,12,14-15,24H,6H2,1-3H3,(H2,20,21,22)/t9?,12-,14-,15-,18+/m1/s1
• InChIKey: SYCOIGXUIWVNEG-RPIAIKCISA-N
• XLogP: -0.13
• TPSA: 180.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.39
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate (CID 170201372) is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate is COC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)O.

What is the InChIKey of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?

The InChIKey is SYCOIGXUIWVNEG-RPIAIKCISA-N. The full InChI is InChI=1S/C18H21N5O8/c1-9(24)29-14-12(6-28-17(26)27-3)31-18(7-19,15(14)30-10(2)25)13-5-4-11-16(20)21-8-22-23(11)13/h4-5,8-9,12,14-15,24H,6H2,1-3H3,(H2,20,21,22)/t9?,12-,14-,15-,18+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 435.39 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 170201372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).