methyl 5-[(R)-[(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-fluorobenzoate

C23H24FN3O6 — CID 122482633

IUPACmethyl 5-[(R)-[(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-fluorobenzoate
SMILESCOC(=O)c1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)ccc1F
InChIInChI=1S/C23H24FN3O6/c1-11-13-7-8-27(20(13)26-10-25-11)21-19-18(32-23(2,3)33-19)17(31-21)16(28)12-5-6-15(24)14(9-12)22(29)30-4/h5-10,16-19,21,28H,1-4H3/t16-,17-,18-,19-,21-/m1/s1
InChIKeyQEMLSJGPHTXRGC-DRJBRKBZSA-N
MW457.46 g/mol
LogP2.82
Rot. Bonds4

About methyl 5-[(R)-[(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-fluorobenzoate

methyl 5-[(R)-[(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-fluorobenzoate (PubChem CID 122482633) has the molecular formula C23H24FN3O6 and a molecular weight of 457.46 g/mol. Its IUPAC name is methyl 5-[(R)-[(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-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(R)-[(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-fluorobenzoate
PubChem CID122482633
Molecular FormulaC23H24FN3O6
Molecular Weight457.46 g/mol
Exact Mass457.16
IUPAC Namemethyl 5-[(R)-[(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-fluorobenzoate
SMILESCOC(=O)c1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)ccc1F
InChIInChI=1S/C23H24FN3O6/c1-11-13-7-8-27(20(13)26-10-25-11)21-19-18(32-23(2,3)33-19)17(31-21)16(28)12-5-6-15(24)14(9-12)22(29)30-4/h5-10,16-19,21,28H,1-4H3/t16-,17-,18-,19-,21-/m1/s1
InChIKeyQEMLSJGPHTXRGC-DRJBRKBZSA-N
XLogP2.82
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[(R)-[(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-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(R)-[(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-fluorobenzoate?
The IUPAC name of methyl 5-[(R)-[(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-fluorobenzoate (CID 122482633) is methyl 5-[(R)-[(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-fluorobenzoate.
What is the SMILES notation for methyl 5-[(R)-[(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-fluorobenzoate?
The canonical SMILES for methyl 5-[(R)-[(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-fluorobenzoate is COC(=O)c1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)ccc1F.
What is the InChIKey of methyl 5-[(R)-[(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-fluorobenzoate?
The InChIKey is QEMLSJGPHTXRGC-DRJBRKBZSA-N. The full InChI is InChI=1S/C23H24FN3O6/c1-11-13-7-8-27(20(13)26-10-25-11)21-19-18(32-23(2,3)33-19)17(31-21)16(28)12-5-6-15(24)14(9-12)22(29)30-4/h5-10,16-19,21,28H,1-4H3/t16-,17-,18-,19-,21-/m1/s1.
What are the key properties of methyl 5-[(R)-[(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-fluorobenzoate?
methyl 5-[(R)-[(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-fluorobenzoate has a molecular weight of 457.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(R)-[(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-fluorobenzoate is sourced from PubChem (CID 122482633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).