2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H26ClN5O4Si — CID 57429315

IUPAC2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1cc([Si](C)(C)C)ccc1Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
InChIInChI=1S/C20H26ClN5O4Si/c1-10-7-11(31(2,3)4)5-6-12(10)24-17-14-18(23-9-22-17)26(20(21)25-14)19-16(29)15(28)13(8-27)30-19/h5-7,9,13,15-16,19,27-29H,8H2,1-4H3,(H,22,23,24)
InChIKeyONGLGUPADYZVFX-UHFFFAOYSA-N
MW464.00 g/mol
LogP1.69
Rot. Bonds5

About 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57429315) has the molecular formula C20H26ClN5O4Si and a molecular weight of 464.00 g/mol. Its IUPAC name is 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57429315
Molecular FormulaC20H26ClN5O4Si
Molecular Weight464.00 g/mol
Exact Mass463.14
IUPAC Name2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1cc([Si](C)(C)C)ccc1Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
InChIInChI=1S/C20H26ClN5O4Si/c1-10-7-11(31(2,3)4)5-6-12(10)24-17-14-18(23-9-22-17)26(20(21)25-14)19-16(29)15(28)13(8-27)30-19/h5-7,9,13,15-16,19,27-29H,8H2,1-4H3,(H,22,23,24)
InChIKeyONGLGUPADYZVFX-UHFFFAOYSA-N
XLogP1.69
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
CID 175676804
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2R,3R,4S,5R)-2-[8-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 20810144
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54153923
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[8-(dimethylamino)-6-phenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10937570
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(2,4,5-trichloroimidazol-1-yl)oxolane-3,4-diol
CID 3012552
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57429315) is 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1cc([Si](C)(C)C)ccc1Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O.
What is the InChIKey of 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ONGLGUPADYZVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O4Si/c1-10-7-11(31(2,3)4)5-6-12(10)24-17-14-18(23-9-22-17)26(20(21)25-14)19-16(29)15(28)13(8-27)30-19/h5-7,9,13,15-16,19,27-29H,8H2,1-4H3,(H,22,23,24).
What are the key properties of 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 464.00 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-6-(2-methyl-4-trimethylsilylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57429315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).