oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

C30H39N6O9P — CID 166913938

About oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (PubChem CID 166913938) has the molecular formula C30H39N6O9P and a molecular weight of 658.65 g/mol. Its IUPAC name is oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 166913938
• Molecular Formula: C30H39N6O9P
• Molecular Weight: 658.65 g/mol
• Exact Mass: 658.25
• IUPAC Name: oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1)C(=O)OC1CCOCC1
• InChI: InChI=1S/C30H39N6O9P/c1-18(28(39)43-20-11-13-41-14-12-20)35-46(40,45-21-7-5-19(6-8-21)29(2,3)4)42-15-23-25(37)26(38)30(16-31,44-23)24-10-9-22-27(32)33-17-34-36(22)24/h5-10,17-18,20,23,25-26,37-38H,11-15H2,1-4H3,(H,35,40)(H2,32,33,34)/t18-,23+,25+,26+,30-,46?/m0/s1
• InChIKey: KZCMADLPMCGKGF-RDQVAKFBSA-N
• XLogP: 2.35
• TPSA: 212.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
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 oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (CID 166913938) is oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1)C(=O)OC1CCOCC1.

What is the InChIKey of oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is KZCMADLPMCGKGF-RDQVAKFBSA-N. The full InChI is InChI=1S/C30H39N6O9P/c1-18(28(39)43-20-11-13-41-14-12-20)35-46(40,45-21-7-5-19(6-8-21)29(2,3)4)42-15-23-25(37)26(38)30(16-31,44-23)24-10-9-22-27(32)33-17-34-36(22)24/h5-10,17-18,20,23,25-26,37-38H,11-15H2,1-4H3,(H,35,40)(H2,32,33,34)/t18-,23+,25+,26+,30-,46?/m0/s1.

What are the key properties of oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 658.65 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166913938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).