[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol

C30H33FN10O5S2 — CID 90779886

About [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol

[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 90779886) has the molecular formula C30H33FN10O5S2 and a molecular weight of 696.79 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
• PubChem CID: 90779886
• Molecular Formula: C30H33FN10O5S2
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.21
• IUPAC Name: [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
• SMILES: C[C@H]1[C@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
• InChI: InChI=1S/C15H16FN5O2S.C15H17N5O3S/c1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12;1-7-10(5-21)23-13(12(7)22)9-4-8(15-17-2-3-24-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20);2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,11+,13+;7-,10-,12+,13+/m11/s1
• InChIKey: XQNGIHSSCMNOOO-PBOTYCETSA-N
• XLogP: 2.71
• TPSA: 217.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The IUPAC name of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 90779886) is [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.

What is the SMILES notation for [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The canonical SMILES for [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO.

What is the InChIKey of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The InChIKey is XQNGIHSSCMNOOO-PBOTYCETSA-N. The full InChI is InChI=1S/C15H16FN5O2S.C15H17N5O3S/c1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12;1-7-10(5-21)23-13(12(7)22)9-4-8(15-17-2-3-24-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20);2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,11+,13+;7-,10-,12+,13+/m11/s1.

What are the key properties of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?

[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 696.79 g/mol, XLogP of 2.71, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 90779886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).