[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C25H30N7O9P — CID 166023175

About [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166023175) has the molecular formula C25H30N7O9P and a molecular weight of 603.53 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166023175
• Molecular Formula: C25H30N7O9P
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.18
• IUPAC Name: [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(OP(=O)(N[C@@H](C)C(=O)O[C@@H](C)C(N)=O)Oc1ccccc1)[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H30N7O9P/c1-13(24(36)38-14(2)23(28)35)31-42(37,41-16-7-5-4-6-8-16)40-15(3)25(11-26)21(34)19(33)20(39-25)17-9-10-18-22(27)29-12-30-32(17)18/h4-10,12-15,19-21,33-34H,1-3H3,(H2,28,35)(H,31,37)(H2,27,29,30)/t13-,14-,15?,19-,20-,21-,25+,42?/m0/s1
• InChIKey: CDEKEHLDILUFRG-YSAINOCLSA-N
• XLogP: 0.35
• TPSA: 246.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
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 [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 166023175) is [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is CC(OP(=O)(N[C@@H](C)C(=O)O[C@@H](C)C(N)=O)Oc1ccccc1)[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CDEKEHLDILUFRG-YSAINOCLSA-N. The full InChI is InChI=1S/C25H30N7O9P/c1-13(24(36)38-14(2)23(28)35)31-42(37,41-16-7-5-4-6-8-16)40-15(3)25(11-26)21(34)19(33)20(39-25)17-9-10-18-22(27)29-12-30-32(17)18/h4-10,12-15,19-21,33-34H,1-3H3,(H2,28,35)(H,31,37)(H2,27,29,30)/t13-,14-,15?,19-,20-,21-,25+,42?/m0/s1.

What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 603.53 g/mol, XLogP of 0.35, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166023175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).