[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate

C30H47N6O10P — CID 169312994

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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate (PubChem CID 169312994) has the molecular formula C30H47N6O10P and a molecular weight of 682.71 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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate.

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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate
• PubChem CID: 169312994
• Molecular Formula: C30H47N6O10P
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.31
• 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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate
• SMILES: CCCC(CCC)C(=O)OCO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H47N6O10P/c1-6-10-21(11-7-2)29(40)43-18-45-47(41,35-19(5)28(39)42-14-20(8-3)9-4)44-15-23-25(37)26(38)30(16-31,46-23)24-13-12-22-27(32)33-17-34-36(22)24/h12-13,17,19-21,23,25-26,37-38H,6-11,14-15,18H2,1-5H3,(H,35,41)(H2,32,33,34)/t19-,23+,25+,26+,30-,47+/m0/s1
• InChIKey: JYVWJTWIVHYBAI-XLGQXSBISA-N
• XLogP: 2.97
• TPSA: 229.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate?

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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate (CID 169312994) 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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate.

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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate?

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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate?

The InChIKey is JYVWJTWIVHYBAI-XLGQXSBISA-N. The full InChI is InChI=1S/C30H47N6O10P/c1-6-10-21(11-7-2)29(40)43-18-45-47(41,35-19(5)28(39)42-14-20(8-3)9-4)44-15-23-25(37)26(38)30(16-31,46-23)24-13-12-22-27(32)33-17-34-36(22)24/h12-13,17,19-21,23,25-26,37-38H,6-11,14-15,18H2,1-5H3,(H,35,41)(H2,32,33,34)/t19-,23+,25+,26+,30-,47+/m0/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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate?

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate has a molecular weight of 682.71 g/mol, XLogP of 2.97, 19 rotatable bonds, 4 hydrogen bond donors, and 15 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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate is sourced from PubChem (CID 169312994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).