(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile

C18H25N5O6 — CID 170613948

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile (PubChem CID 170613948) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile
• PubChem CID: 170613948
• Molecular Formula: C18H25N5O6
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.18
• IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile
• SMILES: CCC[C@H](C)OC(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H25N5O6/c1-3-4-10(2)28-17(26)27-7-12-14(24)15(25)18(8-19,29-12)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,17,24-26H,3-4,7H2,1-2H3,(H2,20,21,22)/t10-,12+,14+,15+,17?,18-/m0/s1
• InChIKey: VRAJRCMJTMHFNL-YIIMTDLISA-N
• XLogP: -0.35
• TPSA: 168.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile (CID 170613948) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile is CCC[C@H](C)OC(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile?

The InChIKey is VRAJRCMJTMHFNL-YIIMTDLISA-N. The full InChI is InChI=1S/C18H25N5O6/c1-3-4-10(2)28-17(26)27-7-12-14(24)15(25)18(8-19,29-12)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,17,24-26H,3-4,7H2,1-2H3,(H2,20,21,22)/t10-,12+,14+,15+,17?,18-/m0/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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile?

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile has a molecular weight of 407.43 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile is sourced from PubChem (CID 170613948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).