[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate

C18H20IN3O8 — CID 135979783

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate (PubChem CID 135979783) has the molecular formula C18H20IN3O8 and a molecular weight of 533.28 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate
• PubChem CID: 135979783
• Molecular Formula: C18H20IN3O8
• Molecular Weight: 533.28 g/mol
• Exact Mass: 533.03
• IUPAC Name: [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2cc(I)c3c(=O)[nH]cnn23)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H20IN3O8/c1-8(23)27-6-13-16(28-9(2)24)18(4,30-10(3)25)15(29-13)12-5-11(19)14-17(26)20-7-21-22(12)14/h5,7,13,15-16H,6H2,1-4H3,(H,20,21,26)/t13-,15+,16-,18+/m1/s1
• InChIKey: YUDGBAKSUNPZON-VUNQQRPYSA-N
• XLogP: 0.88
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.28
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate (CID 135979783) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2cc(I)c3c(=O)[nH]cnn23)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

The InChIKey is YUDGBAKSUNPZON-VUNQQRPYSA-N. The full InChI is InChI=1S/C18H20IN3O8/c1-8(23)27-6-13-16(28-9(2)24)18(4,30-10(3)25)15(29-13)12-5-11(19)14-17(26)20-7-21-22(12)14/h5,7,13,15-16H,6H2,1-4H3,(H,20,21,26)/t13-,15+,16-,18+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 533.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(5-iodo-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 135979783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).