(2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile

C24H23FN10O7 — CID 153114084

About (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile

(2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile (PubChem CID 153114084) has the molecular formula C24H23FN10O7 and a molecular weight of 582.51 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
• PubChem CID: 153114084
• Molecular Formula: C24H23FN10O7
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.17
• IUPAC Name: (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
• SMILES: N#C[C@]1(COc2nc(N)c3ccc([C@@H]4O[C@](C#N)(CO)[C@@H](O)[C@H]4F)n3n2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H23FN10O7/c25-14-16(41-23(5-26,7-36)18(14)38)10-1-4-13-21(29)32-22(33-35(10)13)40-8-24(6-27)19(39)15(37)17(42-24)11-2-3-12-20(28)30-9-31-34(11)12/h1-4,9,14-19,36-39H,7-8H2,(H2,28,30,31)(H2,29,32,33)/t14-,15-,16-,17-,18-,19-,23+,24+/m0/s1
• InChIKey: VTMYNHQAZSHKTJ-HKORBKNWSA-N
• XLogP: -1.90
• TPSA: 268.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile?

The IUPAC name of (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile (CID 153114084) is (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile.

What is the SMILES notation for (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile?

The canonical SMILES for (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile is N#C[C@]1(COc2nc(N)c3ccc([C@@H]4O[C@](C#N)(CO)[C@@H](O)[C@H]4F)n3n2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile?

The InChIKey is VTMYNHQAZSHKTJ-HKORBKNWSA-N. The full InChI is InChI=1S/C24H23FN10O7/c25-14-16(41-23(5-26,7-36)18(14)38)10-1-4-13-21(29)32-22(33-35(10)13)40-8-24(6-27)19(39)15(37)17(42-24)11-2-3-12-20(28)30-9-31-34(11)12/h1-4,9,14-19,36-39H,7-8H2,(H2,28,30,31)(H2,29,32,33)/t14-,15-,16-,17-,18-,19-,23+,24+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile?

(2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile has a molecular weight of 582.51 g/mol, XLogP of -1.90, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile is sourced from PubChem (CID 153114084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).