spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C36H45N6O10P — CID 167342730

About spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate

spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 167342730) has the molecular formula C36H45N6O10P and a molecular weight of 752.76 g/mol. Its IUPAC name is spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 167342730
• Molecular Formula: C36H45N6O10P
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.29
• IUPAC Name: spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CC2(CCC2)C1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H45N6O10P/c1-21(33(45)50-26-16-35(17-26)14-7-15-35)41-53(46,52-25-10-8-24(9-11-25)34(4,5)6)47-18-28-30(48-22(2)43)31(49-23(3)44)36(19-37,51-28)29-13-12-27-32(38)39-20-40-42(27)29/h8-13,20-21,26,28,30-31H,7,14-18H2,1-6H3,(H,41,46)(H2,38,39,40)/t21-,28+,30+,31+,36-,53?/m0/s1
• InChIKey: IZDBRKJBMSTHQG-BDMJFRJASA-N
• XLogP: 4.65
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 167342730) is spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OC1CC2(CCC2)C1)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is IZDBRKJBMSTHQG-BDMJFRJASA-N. The full InChI is InChI=1S/C36H45N6O10P/c1-21(33(45)50-26-16-35(17-26)14-7-15-35)41-53(46,52-25-10-8-24(9-11-25)34(4,5)6)47-18-28-30(48-22(2)43)31(49-23(3)44)36(19-37,51-28)29-13-12-27-32(38)39-20-40-42(27)29/h8-13,20-21,26,28,30-31H,7,14-18H2,1-6H3,(H,41,46)(H2,38,39,40)/t21-,28+,30+,31+,36-,53?/m0/s1.

What are the key properties of spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 752.76 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[3.3]heptan-2-yl (2S)-2-[[(4-tert-butylphenoxy)-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 167342730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).