[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate

C21H27N5O7 — CID 166531031

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate (PubChem CID 166531031) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate
• PubChem CID: 166531031
• Molecular Formula: C21H27N5O7
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.19
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate
• SMILES: CCCCCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C21H27N5O7/c1-3-5-6-9-31-20(30)25-19-13-7-8-15(26(13)24-12-23-19)21(11-22)18(29)17(28)14(33-21)10-32-16(27)4-2/h7-8,12,14,17-18,28-29H,3-6,9-10H2,1-2H3,(H,23,24,25,30)/t14-,17-,18-,21+/m1/s1
• InChIKey: QNSAPMRUKCRYTO-UTQVJTIVSA-N
• XLogP: 1.26
• TPSA: 168.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate (CID 166531031) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate is CCCCCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate?

The InChIKey is QNSAPMRUKCRYTO-UTQVJTIVSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-3-5-6-9-31-20(30)25-19-13-7-8-15(26(13)24-12-23-19)21(11-22)18(29)17(28)14(33-21)10-32-16(27)4-2/h7-8,12,14,17-18,28-29H,3-6,9-10H2,1-2H3,(H,23,24,25,30)/t14-,17-,18-,21+/m1/s1.

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

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate has a molecular weight of 461.48 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 166531031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).