9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine

C43H54N8O7Si2 — CID 153436054

IUPAC9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(OCc4ccccc4)nc(Nc4cc(-c5nnc(-c6ccccc6)o5)ccc4[N+](=O)[O-])nc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H54N8O7Si2/c1-42(2,3)59(7,8)55-26-34-33(58-60(9,10)43(4,5)6)24-35(56-34)50-27-44-36-37(50)46-41(47-40(36)54-25-28-17-13-11-14-18-28)45-31-23-30(21-22-32(31)51(52)53)39-49-48-38(57-39)29-19-15-12-16-20-29/h11-23,27,33-35H,24-26H2,1-10H3,(H,45,46,47)
InChIKeyCTPZZEIJWFMIRO-UHFFFAOYSA-N
MW851.13 g/mol
LogP10.47
Rot. Bonds14

About 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine

9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine (PubChem CID 153436054) has the molecular formula C43H54N8O7Si2 and a molecular weight of 851.13 g/mol. Its IUPAC name is 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine.

Molecular Properties

Compound Name9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine
PubChem CID153436054
Molecular FormulaC43H54N8O7Si2
Molecular Weight851.13 g/mol
Exact Mass850.37
IUPAC Name9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(OCc4ccccc4)nc(Nc4cc(-c5nnc(-c6ccccc6)o5)ccc4[N+](=O)[O-])nc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H54N8O7Si2/c1-42(2,3)59(7,8)55-26-34-33(58-60(9,10)43(4,5)6)24-35(56-34)50-27-44-36-37(50)46-41(47-40(36)54-25-28-17-13-11-14-18-28)45-31-23-30(21-22-32(31)51(52)53)39-49-48-38(57-39)29-19-15-12-16-20-29/h11-23,27,33-35H,24-26H2,1-10H3,(H,45,46,47)
InChIKeyCTPZZEIJWFMIRO-UHFFFAOYSA-N
XLogP10.47
TPSA174.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.13
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-[2-(benzotriazol-1-yloxy)-6-phenylmethoxypurin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 135015558
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 169173808
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one
CID 136908517
N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-ethenylpurin-2-yl]-2-phenylacetamide
CID 102162741
9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine
CID 20656106
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
1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
CID 11433206
tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane
CID 101463064
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
CID 58520484
[2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
CID 71817733
2-[(2-amino-9H-fluoren-3-yl)amino]-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135516573

Frequently Asked Questions

What is the IUPAC name of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine?
The IUPAC name of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine (CID 153436054) is 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine.
What is the SMILES notation for 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine?
The canonical SMILES for 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine is CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(OCc4ccccc4)nc(Nc4cc(-c5nnc(-c6ccccc6)o5)ccc4[N+](=O)[O-])nc32)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine?
The InChIKey is CTPZZEIJWFMIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O7Si2/c1-42(2,3)59(7,8)55-26-34-33(58-60(9,10)43(4,5)6)24-35(56-34)50-27-44-36-37(50)46-41(47-40(36)54-25-28-17-13-11-14-18-28)45-31-23-30(21-22-32(31)51(52)53)39-49-48-38(57-39)29-19-15-12-16-20-29/h11-23,27,33-35H,24-26H2,1-10H3,(H,45,46,47).
What are the key properties of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine?
9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine has a molecular weight of 851.13 g/mol, XLogP of 10.47, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine is sourced from PubChem (CID 153436054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).