4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide

C27H34FN13O4S2 — CID 91023170

About 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide

4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (PubChem CID 91023170) has the molecular formula C27H34FN13O4S2 and a molecular weight of 687.79 g/mol. Its IUPAC name is 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide.

Molecular Properties

• Compound Name: 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
• PubChem CID: 91023170
• Molecular Formula: C27H34FN13O4S2
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.23
• IUPAC Name: 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
• SMILES: C[C@H]1[C@H](F)[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
• InChI: InChI=1S/C14H18N8O2S.C13H16FN5O2S/c1-6-7(2)14(4-23,20-21-17)24-11(6)9-3-8(13(16)25)10-12(15)18-5-19-22(9)10;1-5-8(3-20)21-11(9(5)14)7-2-6(13(16)22)10-12(15)17-4-18-19(7)10/h3,5-7,11,23H,4H2,1-2H3,(H2,16,25)(H2,15,18,19);2,4-5,8-9,11,20H,3H2,1H3,(H2,16,22)(H2,15,17,18)/t6-,7+,11-,14-;5-,8-,9+,11+/m11/s1
• InChIKey: CTDOASMNNCUQJR-JDZSAVKJSA-N
• XLogP: 1.64
• TPSA: 272.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?

The IUPAC name of 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (CID 91023170) is 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide.

What is the SMILES notation for 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?

The canonical SMILES for 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is C[C@H]1[C@H](F)[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C.

What is the InChIKey of 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?

The InChIKey is CTDOASMNNCUQJR-JDZSAVKJSA-N. The full InChI is InChI=1S/C14H18N8O2S.C13H16FN5O2S/c1-6-7(2)14(4-23,20-21-17)24-11(6)9-3-8(13(16)25)10-12(15)18-5-19-22(9)10;1-5-8(3-20)21-11(9(5)14)7-2-6(13(16)22)10-12(15)17-4-18-19(7)10/h3,5-7,11,23H,4H2,1-2H3,(H2,16,25)(H2,15,18,19);2,4-5,8-9,11,20H,3H2,1H3,(H2,16,22)(H2,15,17,18)/t6-,7+,11-,14-;5-,8-,9+,11+/m11/s1.

What are the key properties of 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?

4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide has a molecular weight of 687.79 g/mol, XLogP of 1.64, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(2R,3R,4S,5S)-5-azido-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is sourced from PubChem (CID 91023170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).