2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H35N6O8P — CID 170218943

About 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170218943) has the molecular formula C27H35N6O8P and a molecular weight of 602.59 g/mol. Its IUPAC name is 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170218943
• Molecular Formula: C27H35N6O8P
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.23
• IUPAC Name: 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(C)(C)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C#N)OC[C@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H35N6O8P/c1-5-25(3,4)14-38-23(34)18(2)32-42(37,41-19-9-7-6-8-10-19)40-15-26(13-28)24(35)27(36,16-39-26)21-12-11-20-22(29)30-17-31-33(20)21/h6-12,17-18,24,35-36H,5,14-16H2,1-4H3,(H,32,37)(H2,29,30,31)/t18-,24+,26+,27-,42-/m0/s1
• InChIKey: YPVYUHGGSHEZQV-IBCVUGPLSA-N
• XLogP: 2.31
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170218943) is 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(C)(C)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C#N)OC[C@](O)(c2ccc3c(N)ncnn23)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YPVYUHGGSHEZQV-IBCVUGPLSA-N. The full InChI is InChI=1S/C27H35N6O8P/c1-5-25(3,4)14-38-23(34)18(2)32-42(37,41-19-9-7-6-8-10-19)40-15-26(13-28)24(35)27(36,16-39-26)21-12-11-20-22(29)30-17-31-33(20)21/h6-12,17-18,24,35-36H,5,14-16H2,1-4H3,(H,32,37)(H2,29,30,31)/t18-,24+,26+,27-,42-/m0/s1.

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

2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 602.59 g/mol, XLogP of 2.31, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170218943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).