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

C27H48N6O5Si2 — CID 136652187

IUPACN'-[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
SMILESCN(C)C=Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C27H48N6O5Si2/c1-25(2,3)39(12,13)37-20-19-17(14-35-40(38-19,26(4,5)6)27(7,8)9)36-23(20)33-16-28-18-21(33)30-24(31-22(18)34)29-15-32(10)11/h15-17,19-20,23H,14H2,1-13H3,(H,30,31,34)/t17-,19+,20?,23-/m1/s1
InChIKeyVAZILBVKONTPCO-BVLVASOUSA-N
MW592.89 g/mol
LogP5.09
Rot. Bonds5

About 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

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 (PubChem CID 136652187) has the molecular formula C27H48N6O5Si2 and a molecular weight of 592.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID136652187
Molecular FormulaC27H48N6O5Si2
Molecular Weight592.89 g/mol
Exact Mass592.32
IUPAC NameN'-[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
SMILESCN(C)C=Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C27H48N6O5Si2/c1-25(2,3)39(12,13)37-20-19-17(14-35-40(38-19,26(4,5)6)27(7,8)9)36-23(20)33-16-28-18-21(33)30-24(31-22(18)34)29-15-32(10)11/h15-17,19-20,23H,14H2,1-13H3,(H,30,31,34)/t17-,19+,20?,23-/m1/s1
InChIKeyVAZILBVKONTPCO-BVLVASOUSA-N
XLogP5.09
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

9-[(4aS,6R,7R,7aR)-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]-2-amino-1H-purin-6-one
CID 137203032
N'-[9-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135490524
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-[(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
1-[(4aR,6R,7R,7aR)-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]-5-bromopyrimidine-2,4-dione
CID 154501717
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,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 153455770
N'-[9-[(4aR,6R)-7-hydroxy-2-prop-2-enoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 159891590
[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[6-(3-phenylphenyl)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 154335342
[(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
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
[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
CID 159328065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C=Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is VAZILBVKONTPCO-BVLVASOUSA-N. The full InChI is InChI=1S/C27H48N6O5Si2/c1-25(2,3)39(12,13)37-20-19-17(14-35-40(38-19,26(4,5)6)27(7,8)9)36-23(20)33-16-28-18-21(33)30-24(31-22(18)34)29-15-32(10)11/h15-17,19-20,23H,14H2,1-13H3,(H,30,31,34)/t17-,19+,20?,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 592.89 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136652187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).