[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium

C20H28N6O7P+ — CID 130312749

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium (PubChem CID 130312749) has the molecular formula C20H28N6O7P+ and a molecular weight of 495.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium
• PubChem CID: 130312749
• Molecular Formula: C20H28N6O7P+
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.18
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium
• SMILES: CCC(CC)COC(=O)CN[P+](=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H28N6O7P/c1-3-12(4-2)8-31-16(27)7-25-34(30)32-9-14-17(28)18(29)20(10-21,33-14)15-6-5-13-19(22)23-11-24-26(13)15/h5-6,11-12,14,17-18,28-29H,3-4,7-9H2,1-2H3,(H,25,30)(H2,22,23,24)/q+1/t14-,17-,18-,20+/m1/s1
• InChIKey: ALSBNJBRUHPHAZ-ZESCBINXSA-N
• XLogP: 0.39
• TPSA: 194.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium (CID 130312749) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium is CCC(CC)COC(=O)CN[P+](=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium?

The InChIKey is ALSBNJBRUHPHAZ-ZESCBINXSA-N. The full InChI is InChI=1S/C20H28N6O7P/c1-3-12(4-2)8-31-16(27)7-25-34(30)32-9-14-17(28)18(29)20(10-21,33-14)15-6-5-13-19(22)23-11-24-26(13)15/h5-6,11-12,14,17-18,28-29H,3-4,7-9H2,1-2H3,(H,25,30)(H2,22,23,24)/q+1/t14-,17-,18-,20+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium has a molecular weight of 495.45 g/mol, XLogP of 0.39, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium is sourced from PubChem (CID 130312749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).