[2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium

C24H27N6O8P — CID 163204135

About [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium

[2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium (PubChem CID 163204135) has the molecular formula C24H27N6O8P and a molecular weight of 558.49 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium
• PubChem CID: 163204135
• Molecular Formula: C24H27N6O8P
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.16
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium
• SMILES: CCOC(=O)C(C)(C)/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H27N6O8P/c1-4-35-22(33)23(2,3)29-39(34)38-16-8-6-5-7-15(16)36-11-17-19(31)20(32)24(12-25,37-17)18-10-9-14-21(26)27-13-28-30(14)18/h5-10,13,17,19-20,31-32H,4,11H2,1-3H3,(H2,26,27,28)/t17-,19-,20-,24+/m1/s1
• InChIKey: PULZQFTXRAQMBJ-JSAFQYNZSA-N
• XLogP: 0.81
• TPSA: 209.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium (CID 163204135) is [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium is CCOC(=O)C(C)(C)/N=[P+](\[O-])Oc1ccccc1OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium?

The InChIKey is PULZQFTXRAQMBJ-JSAFQYNZSA-N. The full InChI is InChI=1S/C24H27N6O8P/c1-4-35-22(33)23(2,3)29-39(34)38-16-8-6-5-7-15(16)36-11-17-19(31)20(32)24(12-25,37-17)18-10-9-14-21(26)27-13-28-30(14)18/h5-10,13,17,19-20,31-32H,4,11H2,1-3H3,(H2,26,27,28)/t17-,19-,20-,24+/m1/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium?

[2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium has a molecular weight of 558.49 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-(1-ethoxy-2-methyl-1-oxopropan-2-yl)imino-oxidophosphanium is sourced from PubChem (CID 163204135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).