(2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane

C28H36IN9O8S — CID 158881855

About (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane

(2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane (PubChem CID 158881855) has the molecular formula C28H36IN9O8S and a molecular weight of 785.62 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane
• PubChem CID: 158881855
• Molecular Formula: C28H36IN9O8S
• Molecular Weight: 785.62 g/mol
• Exact Mass: 785.15
• IUPAC Name: (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane
• SMILES: C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(I)c2c(N)ncnn12
• InChI: InChI=1S/C15H17N5O4S.C12H15IN4O4.CH4/c1-15(23)11(22)9(5-21)24-12(15)8-4-7(14-17-2-3-25-14)10-13(16)18-6-19-20(8)10;1-12(20)9(19)7(3-18)21-10(12)6-2-5(13)8-11(14)15-4-16-17(6)8;/h2-4,6,9,11-12,21-23H,5H2,1H3,(H2,16,18,19);2,4,7,9-10,18-20H,3H2,1H3,(H2,14,15,16);1H4/t9-,11-,12+,15-;7-,9-,10+,12-;/m11./s1
• InChIKey: JDCXNBNTVIFESV-OUWAOFSKSA-N
• XLogP: 0.08
• TPSA: 265.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.62
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane?

The IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane (CID 158881855) is (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane.

What is the SMILES notation for (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane?

The canonical SMILES for (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane is C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(I)c2c(N)ncnn12.

What is the InChIKey of (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane?

The InChIKey is JDCXNBNTVIFESV-OUWAOFSKSA-N. The full InChI is InChI=1S/C15H17N5O4S.C12H15IN4O4.CH4/c1-15(23)11(22)9(5-21)24-12(15)8-4-7(14-17-2-3-25-14)10-13(16)18-6-19-20(8)10;1-12(20)9(19)7(3-18)21-10(12)6-2-5(13)8-11(14)15-4-16-17(6)8;/h2-4,6,9,11-12,21-23H,5H2,1H3,(H2,16,18,19);2,4,7,9-10,18-20H,3H2,1H3,(H2,14,15,16);1H4/t9-,11-,12+,15-;7-,9-,10+,12-;/m11./s1.

What are the key properties of (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane?

(2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane has a molecular weight of 785.62 g/mol, XLogP of 0.08, 5 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane is sourced from PubChem (CID 158881855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).