9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine

C22H40ClN5O3Si2 — CID 177352538

IUPAC9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCl)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C22H40ClN5O3Si2/c1-21(2,3)32(7,8)30-16-14(11-23)29-20(17(16)31-33(9,10)22(4,5)6)28-13-27-15-18(24)25-12-26-19(15)28/h12-14,16-17,20H,11H2,1-10H3,(H2,24,25,26)/t14-,16-,17-,20-/m1/s1
InChIKeyDGFNSHFQJDMFAB-WVSUBDOOSA-N
MW514.22 g/mol
LogP5.33
Rot. Bonds6

About 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine

9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine (PubChem CID 177352538) has the molecular formula C22H40ClN5O3Si2 and a molecular weight of 514.22 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
PubChem CID177352538
Molecular FormulaC22H40ClN5O3Si2
Molecular Weight514.22 g/mol
Exact Mass513.24
IUPAC Name9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCl)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C22H40ClN5O3Si2/c1-21(2,3)32(7,8)30-16-14(11-23)29-20(17(16)31-33(9,10)22(4,5)6)28-13-27-15-18(24)25-12-26-19(15)28/h12-14,16-17,20H,11H2,1-10H3,(H2,24,25,26)/t14-,16-,17-,20-/m1/s1
InChIKeyDGFNSHFQJDMFAB-WVSUBDOOSA-N
XLogP5.33
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine
CID 91182722
9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]purin-6-amine
CID 175677046
9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)oxolan-2-yl]purin-6-amine
CID 162155117
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]methanol
CID 174057752
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
9-[(2R,4S,5R)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 159630794
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-ol;N,N-diethylethanamine
CID 67863411
9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroperoxy-4-methyloxolan-2-yl]purin-6-amine
CID 163737131
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] butanoate
CID 146018021
9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 163886301

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine (CID 177352538) is 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCl)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine?
The InChIKey is DGFNSHFQJDMFAB-WVSUBDOOSA-N. The full InChI is InChI=1S/C22H40ClN5O3Si2/c1-21(2,3)32(7,8)30-16-14(11-23)29-20(17(16)31-33(9,10)22(4,5)6)28-13-27-15-18(24)25-12-26-19(15)28/h12-14,16-17,20H,11H2,1-10H3,(H2,24,25,26)/t14-,16-,17-,20-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine?
9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine has a molecular weight of 514.22 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 177352538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).