[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate

C18H20F3N3O6S — CID 156756370

IUPAC[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)CC[C@@]23OC(C)(C)O[C@@H]13
InChIInChI=1S/C18H20F3N3O6S/c1-9-10-5-7-24(14(10)23-8-22-9)15-13-17(30-16(2,3)28-13)6-4-11(12(17)27-15)29-31(25,26)18(19,20)21/h5,7-8,11-13,15H,4,6H2,1-3H3/t11-,12-,13+,15-,17-/m1/s1
InChIKeyLUDARCXYYHFGJX-HGKPHOSTSA-N
MW463.43 g/mol
LogP2.56
Rot. Bonds3

About [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate

[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate (PubChem CID 156756370) has the molecular formula C18H20F3N3O6S and a molecular weight of 463.43 g/mol. Its IUPAC name is [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate
PubChem CID156756370
Molecular FormulaC18H20F3N3O6S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC Name[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)CC[C@@]23OC(C)(C)O[C@@H]13
InChIInChI=1S/C18H20F3N3O6S/c1-9-10-5-7-24(14(10)23-8-22-9)15-13-17(30-16(2,3)28-13)6-4-11(12(17)27-15)29-31(25,26)18(19,20)21/h5,7-8,11-13,15H,4,6H2,1-3H3/t11-,12-,13+,15-,17-/m1/s1
InChIKeyLUDARCXYYHFGJX-HGKPHOSTSA-N
XLogP2.56
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

7-[(3aS,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122497022
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122482658
1-[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-yn-1-one
CID 122482745
7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 175066746
[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanone
CID 122482710
(1R)-1-[(4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 158864399
[7-[(3aS,4S,6R,6aR)-2,2,3a-trimethyl-4-(methylsulfanylmethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamic acid
CID 137479741
2-[cyclopropyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538535
5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 122522223
(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 139488394
6-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2,3-difluorophenol
CID 139488552
7-[[(3aR,4R,6R)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-N-tritylquinolin-2-amine
CID 140961311

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate (CID 156756370) is [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate is Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)CC[C@@]23OC(C)(C)O[C@@H]13.
What is the InChIKey of [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate?
The InChIKey is LUDARCXYYHFGJX-HGKPHOSTSA-N. The full InChI is InChI=1S/C18H20F3N3O6S/c1-9-10-5-7-24(14(10)23-8-22-9)15-13-17(30-16(2,3)28-13)6-4-11(12(17)27-15)29-31(25,26)18(19,20)21/h5,7-8,11-13,15H,4,6H2,1-3H3/t11-,12-,13+,15-,17-/m1/s1.
What are the key properties of [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate?
[(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate has a molecular weight of 463.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,8R,9R)-3,3-dimethyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 156756370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).