tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane

C34H52ClIN4O6Si2 — CID 59189437

IUPACtert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane
SMILESCC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c2ncnc(Cl)c12)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C34H52ClIN4O6Si2/c1-21(2)30(24-14-13-23(36)15-25(24)40(41)42)43-18-22-17-39(32-29(22)31(35)37-20-38-32)28-16-26(46-48(11,12)34(6,7)8)27(45-28)19-44-47(9,10)33(3,4)5/h13-15,17,20-21,26-28,30H,16,18-19H2,1-12H3/t26-,27-,28-,30-/m1/s1
InChIKeyMEIMLXOZKFAXHR-NODMTMHWSA-N
MW831.34 g/mol
LogP10.21
Rot. Bonds12

About tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane (PubChem CID 59189437) has the molecular formula C34H52ClIN4O6Si2 and a molecular weight of 831.34 g/mol. Its IUPAC name is tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane
PubChem CID59189437
Molecular FormulaC34H52ClIN4O6Si2
Molecular Weight831.34 g/mol
Exact Mass830.22
IUPAC Nametert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane
SMILESCC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c2ncnc(Cl)c12)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C34H52ClIN4O6Si2/c1-21(2)30(24-14-13-23(36)15-25(24)40(41)42)43-18-22-17-39(32-29(22)31(35)37-20-38-32)28-16-26(46-48(11,12)34(6,7)8)27(45-28)19-44-47(9,10)33(3,4)5/h13-15,17,20-21,26-28,30H,16,18-19H2,1-12H3/t26-,27-,28-,30-/m1/s1
InChIKeyMEIMLXOZKFAXHR-NODMTMHWSA-N
XLogP10.21
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.34
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane (CID 59189437) is tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane is CC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c2ncnc(Cl)c12)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane?
The InChIKey is MEIMLXOZKFAXHR-NODMTMHWSA-N. The full InChI is InChI=1S/C34H52ClIN4O6Si2/c1-21(2)30(24-14-13-23(36)15-25(24)40(41)42)43-18-22-17-39(32-29(22)31(35)37-20-38-32)28-16-26(46-48(11,12)34(6,7)8)27(45-28)19-44-47(9,10)33(3,4)5/h13-15,17,20-21,26-28,30H,16,18-19H2,1-12H3/t26-,27-,28-,30-/m1/s1.
What are the key properties of tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-chloro-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane has a molecular weight of 831.34 g/mol, XLogP of 10.21, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 59189437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).