tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate

C30H38N7O10P — CID 156835215

About tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate (PubChem CID 156835215) has the molecular formula C30H38N7O10P and a molecular weight of 687.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate
• PubChem CID: 156835215
• Molecular Formula: C30H38N7O10P
• Molecular Weight: 687.65 g/mol
• Exact Mass: 687.24
• IUPAC Name: tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate
• SMILES: C[C@@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H38N7O10P/c1-18(27(40)44-20-12-13-36(14-20)28(41)46-29(2,3)4)35-48(42,47-19-8-6-5-7-9-19)43-16-30(15-31)25(39)23(38)24(45-30)21-10-11-22-26(32)33-17-34-37(21)22/h5-11,17-18,20,23-25,38-39H,12-14,16H2,1-4H3,(H,35,42)(H2,32,33,34)/t18-,20-,23+,24+,25+,30-,48?/m1/s1
• InChIKey: IMWVOQZDEJKPTR-BGJDLACZSA-N
• XLogP: 2.10
• TPSA: 233.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.65
LogP ≤ 5	2.10
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 tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate (CID 156835215) is tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate is C[C@@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate?

The InChIKey is IMWVOQZDEJKPTR-BGJDLACZSA-N. The full InChI is InChI=1S/C30H38N7O10P/c1-18(27(40)44-20-12-13-36(14-20)28(41)46-29(2,3)4)35-48(42,47-19-8-6-5-7-9-19)43-16-30(15-31)25(39)23(38)24(45-30)21-10-11-22-26(32)33-17-34-37(21)22/h5-11,17-18,20,23-25,38-39H,12-14,16H2,1-4H3,(H,35,42)(H2,32,33,34)/t18-,20-,23+,24+,25+,30-,48?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 687.65 g/mol, XLogP of 2.10, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156835215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).