[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate

C30H34BrClN6O5Si — CID 177495234

IUPAC[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
SMILESCN(C)/C=N/c1nc2c(ncn2[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](Br)[C@H]2OC(=O)Cl)c(=O)[nH]1
InChIInChI=1S/C30H34BrClN6O5Si/c1-30(2,3)44(19-12-8-6-9-13-19,20-14-10-7-11-15-20)41-16-21-22(31)24(43-28(32)40)27(42-21)38-18-33-23-25(38)35-29(36-26(23)39)34-17-37(4)5/h6-15,17-18,21-22,24,27H,16H2,1-5H3,(H,35,36,39)/b34-17+/t21-,22+,24-,27-/m1/s1
InChIKeyJCAUCQDAQCRZJQ-XKCBUWKPSA-N
MW702.08 g/mol
LogP4.32
Rot. Bonds9

About [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate

[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate (PubChem CID 177495234) has the molecular formula C30H34BrClN6O5Si and a molecular weight of 702.08 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
PubChem CID177495234
Molecular FormulaC30H34BrClN6O5Si
Molecular Weight702.08 g/mol
Exact Mass700.12
IUPAC Name[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
SMILESCN(C)/C=N/c1nc2c(ncn2[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](Br)[C@H]2OC(=O)Cl)c(=O)[nH]1
InChIInChI=1S/C30H34BrClN6O5Si/c1-30(2,3)44(19-12-8-6-9-13-19,20-14-10-7-11-15-20)41-16-21-22(31)24(43-28(32)40)27(42-21)38-18-33-23-25(38)35-29(36-26(23)39)34-17-37(4)5/h6-15,17-18,21-22,24,27H,16H2,1-5H3,(H,35,36,39)/b34-17+/t21-,22+,24-,27-/m1/s1
InChIKeyJCAUCQDAQCRZJQ-XKCBUWKPSA-N
XLogP4.32
TPSA123.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.08
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 158672226
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
CID 11017692
[(2R,3S,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
CID 159328066
[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
CID 159328065
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 174037880
[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135516584
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166363
N'-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 152500748
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136901632
N'-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 162458998

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate?
The IUPAC name of [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate (CID 177495234) is [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate?
The canonical SMILES for [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate is CN(C)/C=N/c1nc2c(ncn2[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](Br)[C@H]2OC(=O)Cl)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate?
The InChIKey is JCAUCQDAQCRZJQ-XKCBUWKPSA-N. The full InChI is InChI=1S/C30H34BrClN6O5Si/c1-30(2,3)44(19-12-8-6-9-13-19,20-14-10-7-11-15-20)41-16-21-22(31)24(43-28(32)40)27(42-21)38-18-33-23-25(38)35-29(36-26(23)39)34-17-37(4)5/h6-15,17-18,21-22,24,27H,16H2,1-5H3,(H,35,36,39)/b34-17+/t21-,22+,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate?
[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate has a molecular weight of 702.08 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate is sourced from PubChem (CID 177495234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).