N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C21H36N6O4SSi — CID 153455770

IUPACN'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCSCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(/N=C\N(C)C)nc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36N6O4SSi/c1-21(2,3)33(7,8)30-10-15-14(29-13-32-6)9-16(31-15)27-12-22-17-18(27)24-20(25-19(17)28)23-11-26(4)5/h11-12,14-16H,9-10,13H2,1-8H3,(H,24,25,28)/b23-11-/t14-,15-,16-/m1/s1
InChIKeyCKAUNTURMNKFMJ-GMDKWOSJSA-N
MW496.71 g/mol
LogP3.36
Rot. Bonds9

About N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 153455770) has the molecular formula C21H36N6O4SSi and a molecular weight of 496.71 g/mol. Its IUPAC name is N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID153455770
Molecular FormulaC21H36N6O4SSi
Molecular Weight496.71 g/mol
Exact Mass496.23
IUPAC NameN'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCSCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(/N=C\N(C)C)nc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36N6O4SSi/c1-21(2,3)33(7,8)30-10-15-14(29-13-32-6)9-16(31-15)27-12-22-17-18(27)24-20(25-19(17)28)23-11-26(4)5/h11-12,14-16H,9-10,13H2,1-8H3,(H,24,25,28)/b23-11-/t14-,15-,16-/m1/s1
InChIKeyCKAUNTURMNKFMJ-GMDKWOSJSA-N
XLogP3.36
TPSA106.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
N'-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 152500748
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 158676947
N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 158672226
N'-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 140914364
N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 140914242
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N'-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 162458998
N'-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136652187
[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
CID 177495234
9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 158497283

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 153455770) is N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is CSCO[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(/N=C\N(C)C)nc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is CKAUNTURMNKFMJ-GMDKWOSJSA-N. The full InChI is InChI=1S/C21H36N6O4SSi/c1-21(2,3)33(7,8)30-10-15-14(29-13-32-6)9-16(31-15)27-12-22-17-18(27)24-20(25-19(17)28)23-11-26(4)5/h11-12,14-16H,9-10,13H2,1-8H3,(H,24,25,28)/b23-11-/t14-,15-,16-/m1/s1.
What are the key properties of N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 496.71 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 153455770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).