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

C29H37N11O8 — CID 157230988

About (2S,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane (PubChem CID 157230988) has the molecular formula C29H37N11O8 and a molecular weight of 667.68 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane
• PubChem CID: 157230988
• Molecular Formula: C29H37N11O8
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.28
• IUPAC Name: (2S,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane
• SMILES: C.C#Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)n2ncnc(N)c12.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12
• InChI: InChI=1S/C14H17N7O4.C14H16N4O4.CH4/c1-14(24)11(23)9(4-22)25-12(14)8-2-6(7-3-17-20-19-7)10-13(15)16-5-18-21(8)10;1-3-7-4-8(18-10(7)13(15)16-6-17-18)12-14(2,21)11(20)9(5-19)22-12;/h2-3,5,9,11-12,22-24H,4H2,1H3,(H2,15,16,18)(H,17,19,20);1,4,6,9,11-12,19-21H,5H2,2H3,(H2,15,16,17);1H4/t2*9-,11-,12+,14-;/m11./s1
• InChIKey: AUCFMLLEMRHELK-AONVEQKFSA-N
• XLogP: -1.89
• TPSA: 293.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane (CID 157230988) is (2S,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane is C.C#Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)n2ncnc(N)c12.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12.

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

The InChIKey is AUCFMLLEMRHELK-AONVEQKFSA-N. The full InChI is InChI=1S/C14H17N7O4.C14H16N4O4.CH4/c1-14(24)11(23)9(4-22)25-12(14)8-2-6(7-3-17-20-19-7)10-13(15)16-5-18-21(8)10;1-3-7-4-8(18-10(7)13(15)16-6-17-18)12-14(2,21)11(20)9(5-19)22-12;/h2-3,5,9,11-12,22-24H,4H2,1H3,(H2,15,16,18)(H,17,19,20);1,4,6,9,11-12,19-21H,5H2,2H3,(H2,15,16,17);1H4/t2*9-,11-,12+,14-;/m11./s1.

What are the key properties of (2S,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane has a molecular weight of 667.68 g/mol, XLogP of -1.89, 5 rotatable bonds, 9 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-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2S,3R,4R,5R)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane is sourced from PubChem (CID 157230988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).