[4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate

C31H33F3N6O8S — CID 89032963

IUPAC[4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(COc2nc(NC(=O)Cc3ccccc3)nc3c2ncn3C2CN(S(=O)(=O)C(F)(F)F)CC(CO)O2)cc1
InChIInChI=1S/C31H33F3N6O8S/c1-30(2,3)28(43)48-21-11-9-20(10-12-21)17-46-27-25-26(37-29(38-27)36-23(42)13-19-7-5-4-6-8-19)40(18-35-25)24-15-39(14-22(16-41)47-24)49(44,45)31(32,33)34/h4-12,18,22,24,41H,13-17H2,1-3H3,(H,36,37,38,42)
InChIKeyXDYHQJLRIXXIFC-UHFFFAOYSA-N
MW706.70 g/mol
LogP3.58
Rot. Bonds10

About [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate

[4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 89032963) has the molecular formula C31H33F3N6O8S and a molecular weight of 706.70 g/mol. Its IUPAC name is [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID89032963
Molecular FormulaC31H33F3N6O8S
Molecular Weight706.70 g/mol
Exact Mass706.20
IUPAC Name[4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(COc2nc(NC(=O)Cc3ccccc3)nc3c2ncn3C2CN(S(=O)(=O)C(F)(F)F)CC(CO)O2)cc1
InChIInChI=1S/C31H33F3N6O8S/c1-30(2,3)28(43)48-21-11-9-20(10-12-21)17-46-27-25-26(37-29(38-27)36-23(42)13-19-7-5-4-6-8-19)40(18-35-25)24-15-39(14-22(16-41)47-24)49(44,45)31(32,33)34/h4-12,18,22,24,41H,13-17H2,1-3H3,(H,36,37,38,42)
InChIKeyXDYHQJLRIXXIFC-UHFFFAOYSA-N
XLogP3.58
TPSA175.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate (CID 89032963) is [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(COc2nc(NC(=O)Cc3ccccc3)nc3c2ncn3C2CN(S(=O)(=O)C(F)(F)F)CC(CO)O2)cc1.
What is the InChIKey of [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XDYHQJLRIXXIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O8S/c1-30(2,3)28(43)48-21-11-9-20(10-12-21)17-46-27-25-26(37-29(38-27)36-23(42)13-19-7-5-4-6-8-19)40(18-35-25)24-15-39(14-22(16-41)47-24)49(44,45)31(32,33)34/h4-12,18,22,24,41H,13-17H2,1-3H3,(H,36,37,38,42).
What are the key properties of [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate?
[4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 706.70 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-[6-(hydroxymethyl)-4-(trifluoromethylsulfonyl)morpholin-2-yl]-2-[(2-phenylacetyl)amino]purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89032963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).