[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

C17H21N5O7 — CID 122130807

IUPAC[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)NC1=NC(=O)C2N=CN([C@@H]3O[C@H](COC(C)=O)[C@H]4OC(C)(C)O[C@H]43)C2=N1
InChIInChI=1S/C17H21N5O7/c1-7(23)19-16-20-13-10(14(25)21-16)18-6-22(13)15-12-11(28-17(3,4)29-12)9(27-15)5-26-8(2)24/h6,9-12,15H,5H2,1-4H3,(H,19,21,23,25)/t9-,10?,11-,12-,15-/m1/s1
InChIKeyXUNAEVVIKXFFMT-SCEMBWEMSA-N
MW407.38 g/mol
LogP-1.06
Rot. Bonds3

About [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 122130807) has the molecular formula C17H21N5O7 and a molecular weight of 407.38 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID122130807
Molecular FormulaC17H21N5O7
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)NC1=NC(=O)C2N=CN([C@@H]3O[C@H](COC(C)=O)[C@H]4OC(C)(C)O[C@H]43)C2=N1
InChIInChI=1S/C17H21N5O7/c1-7(23)19-16-20-13-10(14(25)21-16)18-6-22(13)15-12-11(28-17(3,4)29-12)9(27-15)5-26-8(2)24/h6,9-12,15H,5H2,1-4H3,(H,19,21,23,25)/t9-,10?,11-,12-,15-/m1/s1
InChIKeyXUNAEVVIKXFFMT-SCEMBWEMSA-N
XLogP-1.06
TPSA140.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-(5-formamidoimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10496267
methyl 1-[(3aR,6R,6aS)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate
CID 71749612
[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-purin-9-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521859
[(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 11118764
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
[(4R,6R)-4-(4-cyano-5-iodotriazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 155934579
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropyl carbonate
CID 167279375
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 167279399

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 122130807) is [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)NC1=NC(=O)C2N=CN([C@@H]3O[C@H](COC(C)=O)[C@H]4OC(C)(C)O[C@H]43)C2=N1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is XUNAEVVIKXFFMT-SCEMBWEMSA-N. The full InChI is InChI=1S/C17H21N5O7/c1-7(23)19-16-20-13-10(14(25)21-16)18-6-22(13)15-12-11(28-17(3,4)29-12)9(27-15)5-26-8(2)24/h6,9-12,15H,5H2,1-4H3,(H,19,21,23,25)/t9-,10?,11-,12-,15-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 407.38 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(2-acetamido-6-oxo-5H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 122130807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).