[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

C21H33N5O7P+ — CID 174116980

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 174116980) has the molecular formula C21H33N5O7P+ and a molecular weight of 498.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 174116980
• Molecular Formula: C21H33N5O7P+
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.21
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P+](=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H33N5O7P/c1-5-13(6-2)9-31-20(29)12(3)25-34(30)32-10-15-17(27)18(28)21(4,33-15)16-8-7-14-19(22)23-11-24-26(14)16/h7-8,11-13,15,17-18,27-28H,5-6,9-10H2,1-4H3,(H,25,30)(H2,22,23,24)/q+1/t12-,15+,17+,18+,21-/m0/s1
• InChIKey: JANPDPGSXNYXJC-KOHYREPUSA-N
• XLogP: 1.28
• TPSA: 170.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (CID 174116980) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

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

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

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

The InChIKey is JANPDPGSXNYXJC-KOHYREPUSA-N. The full InChI is InChI=1S/C21H33N5O7P/c1-5-13(6-2)9-31-20(29)12(3)25-34(30)32-10-15-17(27)18(28)21(4,33-15)16-8-7-14-19(22)23-11-24-26(14)16/h7-8,11-13,15,17-18,27-28H,5-6,9-10H2,1-4H3,(H,25,30)(H2,22,23,24)/q+1/t12-,15+,17+,18+,21-/m0/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 498.50 g/mol, XLogP of 1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 174116980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).