cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C73H92N12O20P2 — CID 166914495

About cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 166914495) has the molecular formula C73H92N12O20P2 and a molecular weight of 1519.55 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 166914495
• Molecular Formula: C73H92N12O20P2
• Molecular Weight: 1519.55 g/mol
• Exact Mass: 1518.60
• IUPAC Name: cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CC2(C1)CC(c1nc(N)c3ccc([C@]4(C#N)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC5CCCCC5)Oc5ccc(C(C)(C)C)cc5)[C@@H](OC(C)=O)[C@H]4OC(C)=O)n3n1)C2)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C73H92N12O20P2/c1-13-58(88)100-61-55(103-72(38-74,63(61)101-59(89)14-2)56-30-28-52-64(76)78-40-79-84(52)56)37-95-107(93,105-50-26-22-47(23-27-50)70(10,11)12)83-42(4)68(91)99-51-34-71(35-51)32-45(33-71)66-80-65(77)53-29-31-57(85(53)81-66)73(39-75)62(97-44(6)87)60(96-43(5)86)54(102-73)36-94-106(92,104-49-24-20-46(21-25-49)69(7,8)9)82-41(3)67(90)98-48-18-16-15-17-19-48/h20-31,40-42,45,48,51,54-55,60-63H,13-19,32-37H2,1-12H3,(H,82,92)(H,83,93)(H2,76,78,79)(H2,77,80,81)/t41-,42-,45?,51?,54+,55+,60+,61+,62+,63+,71?,72-,73-,106?,107?/m0/s1
• InChIKey: QTZXGSBFAJCLBK-OMLUVBLKSA-N
• XLogP: 9.78
• TPSA: 431.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.55
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 166914495) is cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CC2(C1)CC(c1nc(N)c3ccc([C@]4(C#N)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC5CCCCC5)Oc5ccc(C(C)(C)C)cc5)[C@@H](OC(C)=O)[C@H]4OC(C)=O)n3n1)C2)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is QTZXGSBFAJCLBK-OMLUVBLKSA-N. The full InChI is InChI=1S/C73H92N12O20P2/c1-13-58(88)100-61-55(103-72(38-74,63(61)101-59(89)14-2)56-30-28-52-64(76)78-40-79-84(52)56)37-95-107(93,105-50-26-22-47(23-27-50)70(10,11)12)83-42(4)68(91)99-51-34-71(35-51)32-45(33-71)66-80-65(77)53-29-31-57(85(53)81-66)73(39-75)62(97-44(6)87)60(96-43(5)86)54(102-73)36-94-106(92,104-49-24-20-46(21-25-49)69(7,8)9)82-41(3)67(90)98-48-18-16-15-17-19-48/h20-31,40-42,45,48,51,54-55,60-63H,13-19,32-37H2,1-12H3,(H,82,92)(H,83,93)(H2,76,78,79)(H2,77,80,81)/t41-,42-,45?,51?,54+,55+,60+,61+,62+,63+,71?,72-,73-,106?,107?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 1519.55 g/mol, XLogP of 9.78, 27 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-amino-2-[2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoyl]oxyspiro[3.3]heptan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 166914495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).