4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid

C31H39N6O11P — CID 168915079

About 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 168915079) has the molecular formula C31H39N6O11P and a molecular weight of 702.66 g/mol. Its IUPAC name is 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 168915079
• Molecular Formula: C31H39N6O11P
• Molecular Weight: 702.66 g/mol
• Exact Mass: 702.24
• IUPAC Name: 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)CCC(=O)O)Oc1ccccc1
• InChI: InChI=1S/C31H39N6O11P/c1-4-20(5-2)15-44-30(42)19(3)36-49(43,48-21-9-7-6-8-10-21)45-16-23-27(46-26(40)14-13-25(38)39)28(41)31(17-32,47-23)24-12-11-22-29(33)34-18-35-37(22)24/h6-12,18-20,23,27-28,41H,4-5,13-16H2,1-3H3,(H,36,43)(H,38,39)(H2,33,34,35)/t19-,23+,27+,28+,31-,49-/m0/s1
• InChIKey: OXZGHKIRQQNQII-JJKHIRGESA-N
• XLogP: 2.73
• TPSA: 246.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid (CID 168915079) is 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)CCC(=O)O)Oc1ccccc1.

What is the InChIKey of 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is OXZGHKIRQQNQII-JJKHIRGESA-N. The full InChI is InChI=1S/C31H39N6O11P/c1-4-20(5-2)15-44-30(42)19(3)36-49(43,48-21-9-7-6-8-10-21)45-16-23-27(46-26(40)14-13-25(38)39)28(41)31(17-32,47-23)24-12-11-22-29(33)34-18-35-37(22)24/h6-12,18-20,23,27-28,41H,4-5,13-16H2,1-3H3,(H,36,43)(H,38,39)(H2,33,34,35)/t19-,23+,27+,28+,31-,49-/m0/s1.

What are the key properties of 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid?

4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 702.66 g/mol, XLogP of 2.73, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 168915079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).