tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol

C47H67Cl3N8O10Si2 — CID 91294433

IUPACtert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)C[C@H]1O[Si](C)(C)C(C)(C)C.CC(C)C(OCc1cn([C@H]2C[C@@H](C)[C@@H](CO)O2)c2ncnc(Cl)c12)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C24H41Cl2N3O3Si2.C23H26ClN5O7/c1-23(2,3)33(7,8)30-14-18-17(32-34(9,10)24(4,5)6)11-19(31-18)29-13-16(12-25)20-21(26)27-15-28-22(20)29;1-12(2)21(20-15(28(31)32)5-4-6-16(20)29(33)34)35-10-14-8-27(18-7-13(3)17(9-30)36-18)23-19(14)22(24)25-11-26-23/h13,15,17-19H,11-12,14H2,1-10H3;4-6,8,11-13,17-18,21,30H,7,9-10H2,1-3H3/t17-,18-,19-;13-,17-,18-,21?/m11/s1
InChIKeyWUIQDPJUJHDIEO-FCWVFDGFSA-N
MW1066.63 g/mol
LogP12.25
Rot. Bonds16

About tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol

tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol (PubChem CID 91294433) has the molecular formula C47H67Cl3N8O10Si2 and a molecular weight of 1066.63 g/mol. Its IUPAC name is tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Nametert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol
PubChem CID91294433
Molecular FormulaC47H67Cl3N8O10Si2
Molecular Weight1066.63 g/mol
Exact Mass1064.36
IUPAC Nametert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)C[C@H]1O[Si](C)(C)C(C)(C)C.CC(C)C(OCc1cn([C@H]2C[C@@H](C)[C@@H](CO)O2)c2ncnc(Cl)c12)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C24H41Cl2N3O3Si2.C23H26ClN5O7/c1-23(2,3)33(7,8)30-14-18-17(32-34(9,10)24(4,5)6)11-19(31-18)29-13-16(12-25)20-21(26)27-15-28-22(20)29;1-12(2)21(20-15(28(31)32)5-4-6-16(20)29(33)34)35-10-14-8-27(18-7-13(3)17(9-30)36-18)23-19(14)22(24)25-11-26-23/h13,15,17-19H,11-12,14H2,1-10H3;4-6,8,11-13,17-18,21,30H,7,9-10H2,1-3H3/t17-,18-,19-;13-,17-,18-,21?/m11/s1
InChIKeyWUIQDPJUJHDIEO-FCWVFDGFSA-N
XLogP12.25
TPSA214.08 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.63
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol?
The IUPAC name of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol (CID 91294433) is tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol?
The canonical SMILES for tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)C[C@H]1O[Si](C)(C)C(C)(C)C.CC(C)C(OCc1cn([C@H]2C[C@@H](C)[C@@H](CO)O2)c2ncnc(Cl)c12)c1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol?
The InChIKey is WUIQDPJUJHDIEO-FCWVFDGFSA-N. The full InChI is InChI=1S/C24H41Cl2N3O3Si2.C23H26ClN5O7/c1-23(2,3)33(7,8)30-14-18-17(32-34(9,10)24(4,5)6)11-19(31-18)29-13-16(12-25)20-21(26)27-15-28-22(20)29;1-12(2)21(20-15(28(31)32)5-4-6-16(20)29(33)34)35-10-14-8-27(18-7-13(3)17(9-30)36-18)23-19(14)22(24)25-11-26-23/h13,15,17-19H,11-12,14H2,1-10H3;4-6,8,11-13,17-18,21,30H,7,9-10H2,1-3H3/t17-,18-,19-;13-,17-,18-,21?/m11/s1.
What are the key properties of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol?
tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol has a molecular weight of 1066.63 g/mol, XLogP of 12.25, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane;[(2S,3R,5R)-5-[4-chloro-5-[[1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 91294433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).