9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine

C21H30N6O5Si — CID 164884977

IUPAC9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine
SMILESCC(C)(C)[Si](C)(C)OCCOCn1cnc2c(OCc3ccccc3[N+](=O)[O-])nc(N)nc21
InChIInChI=1S/C21H30N6O5Si/c1-21(2,3)33(4,5)32-11-10-30-14-26-13-23-17-18(26)24-20(22)25-19(17)31-12-15-8-6-7-9-16(15)27(28)29/h6-9,13H,10-12,14H2,1-5H3,(H2,22,24,25)
InChIKeySSMORCLZAQKDPP-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.89
Rot. Bonds10

About 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine

9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine (PubChem CID 164884977) has the molecular formula C21H30N6O5Si and a molecular weight of 474.59 g/mol. Its IUPAC name is 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine.

Molecular Properties

Compound Name9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine
PubChem CID164884977
Molecular FormulaC21H30N6O5Si
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine
SMILESCC(C)(C)[Si](C)(C)OCCOCn1cnc2c(OCc3ccccc3[N+](=O)[O-])nc(N)nc21
InChIInChI=1S/C21H30N6O5Si/c1-21(2,3)33(4,5)32-11-10-30-14-26-13-23-17-18(26)24-20(22)25-19(17)31-12-15-8-6-7-9-16(15)27(28)29/h6-9,13H,10-12,14H2,1-5H3,(H2,22,24,25)
InChIKeySSMORCLZAQKDPP-UHFFFAOYSA-N
XLogP3.89
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

9-[[(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-6-phenylmethoxypurin-2-amine
CID 11801419
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-methyl-5H-imidazo[1,2-a]purin-9-one
CID 11047082
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
CID 11683438
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-nitroaniline
CID 59232424
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
tert-butyl-[2-[2-(4-fluoro-3-nitrophenoxy)ethoxy]ethoxy]-dimethylsilane
CID 178155414
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
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
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
tert-butyl-dimethyl-[2-[2-[2-[(3-nitro-2-pyridinyl)oxy]phenyl]propan-2-yloxy]ethoxy]silane
CID 68532997
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494

Frequently Asked Questions

What is the IUPAC name of 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine?
The IUPAC name of 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine (CID 164884977) is 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine.
What is the SMILES notation for 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine?
The canonical SMILES for 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine is CC(C)(C)[Si](C)(C)OCCOCn1cnc2c(OCc3ccccc3[N+](=O)[O-])nc(N)nc21.
What is the InChIKey of 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine?
The InChIKey is SSMORCLZAQKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5Si/c1-21(2,3)33(4,5)32-11-10-30-14-26-13-23-17-18(26)24-20(22)25-19(17)31-12-15-8-6-7-9-16(15)27(28)29/h6-9,13H,10-12,14H2,1-5H3,(H2,22,24,25).
What are the key properties of 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine?
9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine has a molecular weight of 474.59 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-[(2-nitrophenyl)methoxy]purin-2-amine is sourced from PubChem (CID 164884977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).