[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane

C27H45ClN4O3Si2 — CID 174151408

IUPAC[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(Cl)ncnc32)C2=CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C27H45ClN4O3Si2/c1-26(2,3)36(8,9)34-18-14-12-13-17-19(18)22(33-7)23(35-37(10,11)27(4,5)6)21(17)32-16-31-20-24(28)29-15-30-25(20)32/h13,15-16,18-19,21-23H,12,14H2,1-11H3/t18?,19-,21-,22-,23?/m1/s1
InChIKeySQHPKHNYMCOPLI-KKZGORQHSA-N
MW565.31 g/mol
LogP7.17
Rot. Bonds6

About [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 174151408) has the molecular formula C27H45ClN4O3Si2 and a molecular weight of 565.31 g/mol. Its IUPAC name is [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID174151408
Molecular FormulaC27H45ClN4O3Si2
Molecular Weight565.31 g/mol
Exact Mass564.27
IUPAC Name[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(Cl)ncnc32)C2=CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C27H45ClN4O3Si2/c1-26(2,3)36(8,9)34-18-14-12-13-17-19(18)22(33-7)23(35-37(10,11)27(4,5)6)21(17)32-16-31-20-24(28)29-15-30-25(20)32/h13,15-16,18-19,21-23H,12,14H2,1-11H3/t18?,19-,21-,22-,23?/m1/s1
InChIKeySQHPKHNYMCOPLI-KKZGORQHSA-N
XLogP7.17
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.31
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-chloropurin-9-yl)cyclopentane-1,2-diol
CID 10738837
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol
CID 174151257
9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 163886301
9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
CID 177352538
9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)oxolan-2-yl]purin-6-amine
CID 162155117
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
6-chloro-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purine
CID 10757082
(1R,2S,3R,7R,7aR)-3-(6-aminopurin-9-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,2,7-triol
CID 170342623
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane (CID 174151408) is [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(Cl)ncnc32)C2=CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]21.
What is the InChIKey of [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SQHPKHNYMCOPLI-KKZGORQHSA-N. The full InChI is InChI=1S/C27H45ClN4O3Si2/c1-26(2,3)36(8,9)34-18-14-12-13-17-19(18)22(33-7)23(35-37(10,11)27(4,5)6)21(17)32-16-31-20-24(28)29-15-30-25(20)32/h13,15-16,18-19,21-23H,12,14H2,1-11H3/t18?,19-,21-,22-,23?/m1/s1.
What are the key properties of [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 565.31 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174151408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).