[[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C24H33FN5O12P — CID 166808357

About [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 166808357) has the molecular formula C24H33FN5O12P and a molecular weight of 633.52 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 166808357
• Molecular Formula: C24H33FN5O12P
• Molecular Weight: 633.52 g/mol
• Exact Mass: 633.18
• IUPAC Name: [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(NO)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H33FN5O12P/c1-22(2,3)20(33)37-11-40-43(36,41-12-38-21(34)23(4,5)6)39-8-14-17(31)18(32)24(9-26,42-14)15-7-13(25)16-19(29-35)27-10-28-30(15)16/h7,10,14,17-18,31-32,35H,8,11-12H2,1-6H3,(H,27,28,29)/t14-,17-,18-,24+/m1/s1
• InChIKey: CGIXYIGWJWCILF-NMSKDSPKSA-N
• XLogP: 1.76
• TPSA: 233.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 166808357) is [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(NO)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is CGIXYIGWJWCILF-NMSKDSPKSA-N. The full InChI is InChI=1S/C24H33FN5O12P/c1-22(2,3)20(33)37-11-40-43(36,41-12-38-21(34)23(4,5)6)39-8-14-17(31)18(32)24(9-26,42-14)15-7-13(25)16-19(29-35)27-10-28-30(15)16/h7,10,14,17-18,31-32,35H,8,11-12H2,1-6H3,(H,27,28,29)/t14-,17-,18-,24+/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 633.52 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-cyano-5-[5-fluoro-4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166808357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).