(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C45H48ClN15O10 — CID 157401685

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 157401685) has the molecular formula C45H48ClN15O10 and a molecular weight of 994.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
• PubChem CID: 157401685
• Molecular Formula: C45H48ClN15O10
• Molecular Weight: 994.43 g/mol
• Exact Mass: 993.34
• IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
• SMILES: CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.N#C[C@@]1(c2ccc3c(NCl)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H23N5O2.C12H12ClN5O4.C12H13N5O4/c1-3-17-14(2)19(27-11-15-7-5-4-6-8-15)21(12-22,28-17)18-10-9-16-20(23)24-13-25-26(16)18;13-17-11-6-1-2-8(18(6)16-5-15-11)12(4-14)10(21)9(20)7(3-19)22-12;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h4-10,13-14,17,19H,3,11H2,1-2H3,(H2,23,24,25);1-2,5,7,9-10,19-21H,3H2,(H,15,16,17);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t14-,17-,19-,21+;2*7-,9-,10-,12+/m111/s1
• InChIKey: BNFYOUUZCTUJFP-LYYGHPFBSA-N
• XLogP: 0.33
• TPSA: 384.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.43
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 157401685) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.N#C[C@@]1(c2ccc3c(NCl)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

The InChIKey is BNFYOUUZCTUJFP-LYYGHPFBSA-N. The full InChI is InChI=1S/C21H23N5O2.C12H12ClN5O4.C12H13N5O4/c1-3-17-14(2)19(27-11-15-7-5-4-6-8-15)21(12-22,28-17)18-10-9-16-20(23)24-13-25-26(16)18;13-17-11-6-1-2-8(18(6)16-5-15-11)12(4-14)10(21)9(20)7(3-19)22-12;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h4-10,13-14,17,19H,3,11H2,1-2H3,(H2,23,24,25);1-2,5,7,9-10,19-21H,3H2,(H,15,16,17);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t14-,17-,19-,21+;2*7-,9-,10-,12+/m111/s1.

What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 994.43 g/mol, XLogP of 0.33, 10 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,4S,5R)-2-[4-(chloroamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 157401685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).