(3,3-dimethylcyclobutyl) (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

C35H45N6O10P — CID 167342711

About (3,3-dimethylcyclobutyl) (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

(3,3-dimethylcyclobutyl) (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 167342711) has the molecular formula C35H45N6O10P and a molecular weight of 740.75 g/mol. Its IUPAC name is (3,3-dimethylcyclobutyl) (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: (3,3-dimethylcyclobutyl) (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: 167342711
• Molecular Formula: C35H45N6O10P
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.29
• IUPAC Name: (3,3-dimethylcyclobutyl) (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)OC1CC(C)(C)C1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H45N6O10P/c1-20(32(44)49-25-15-34(7,8)16-25)40-52(45,51-24-11-9-23(10-12-24)33(4,5)6)46-17-27-29(47-21(2)42)30(48-22(3)43)35(18-36,50-27)28-14-13-26-31(37)38-19-39-41(26)28/h9-14,19-20,25,27,29-30H,15-17H2,1-8H3,(H,40,45)(H2,37,38,39)/t20-,27+,29+,30+,35-,52?/m0/s1
• InChIKey: ZGBHIJDEQHPXLV-FCQPMVRNSA-N
• XLogP: 4.50
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	4.50
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 (3,3-dimethylcyclobutyl) (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 (3,3-dimethylcyclobutyl) (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 167342711) is (3,3-dimethylcyclobutyl) (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 (3,3-dimethylcyclobutyl) (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 (3,3-dimethylcyclobutyl) (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)OC1CC(C)(C)C1)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (3,3-dimethylcyclobutyl) (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 ZGBHIJDEQHPXLV-FCQPMVRNSA-N. The full InChI is InChI=1S/C35H45N6O10P/c1-20(32(44)49-25-15-34(7,8)16-25)40-52(45,51-24-11-9-23(10-12-24)33(4,5)6)46-17-27-29(47-21(2)42)30(48-22(3)43)35(18-36,50-27)28-14-13-26-31(37)38-19-39-41(26)28/h9-14,19-20,25,27,29-30H,15-17H2,1-8H3,(H,40,45)(H2,37,38,39)/t20-,27+,29+,30+,35-,52?/m0/s1.

What are the key properties of (3,3-dimethylcyclobutyl) (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?

(3,3-dimethylcyclobutyl) (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 740.75 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-dimethylcyclobutyl) (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 167342711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).