[2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate

C21H20BrFN7O8P — CID 137200829

About [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate

[2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate (PubChem CID 137200829) has the molecular formula C21H20BrFN7O8P and a molecular weight of 628.31 g/mol. Its IUPAC name is [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
• PubChem CID: 137200829
• Molecular Formula: C21H20BrFN7O8P
• Molecular Weight: 628.31 g/mol
• Exact Mass: 627.03
• IUPAC Name: [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate
• SMILES: CC(=O)OCc1cncc2c1CNP(=O)(OC[C@H]1O[C@@](C#N)(c3ccc4c(=O)[nH]c(N)nn34)[C@@](F)(Br)C1O)O2
• InChI: InChI=1S/C21H20BrFN7O8P/c1-10(31)35-7-11-4-26-6-14-12(11)5-27-39(34,38-14)36-8-15-17(32)21(22,23)20(9-24,37-15)16-3-2-13-18(33)28-19(25)29-30(13)16/h2-4,6,15,17,32H,5,7-8H2,1H3,(H,27,34)(H3,25,28,29,33)/t15-,17?,20+,21-,39?/m1/s1
• InChIKey: HVCCTLIBZWWPKD-BDDKNPLBSA-N
• XLogP: 0.91
• TPSA: 216.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.31
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?

The IUPAC name of [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate (CID 137200829) is [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate.

What is the SMILES notation for [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?

The canonical SMILES for [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate is CC(=O)OCc1cncc2c1CNP(=O)(OC[C@H]1O[C@@](C#N)(c3ccc4c(=O)[nH]c(N)nn34)[C@@](F)(Br)C1O)O2.

What is the InChIKey of [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?

The InChIKey is HVCCTLIBZWWPKD-BDDKNPLBSA-N. The full InChI is InChI=1S/C21H20BrFN7O8P/c1-10(31)35-7-11-4-26-6-14-12(11)5-27-39(34,38-14)36-8-15-17(32)21(22,23)20(9-24,37-15)16-3-2-13-18(33)28-19(25)29-30(13)16/h2-4,6,15,17,32H,5,7-8H2,1H3,(H,27,34)(H3,25,28,29,33)/t15-,17?,20+,21-,39?/m1/s1.

What are the key properties of [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate?

[2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate has a molecular weight of 628.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxo-3,4-dihydropyrido[4,3-e][1,3,2]oxazaphosphinin-5-yl]methyl acetate is sourced from PubChem (CID 137200829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).