N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide

C31H45N5O5S2Si — CID 147084956

IUPACN-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(=O)CCC(C)(C)SSCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H45N5O5S2Si/c1-21(37)14-15-31(5,6)43-42-20-39-23-16-25(41-24(23)17-40-44(7,8)30(2,3)4)36-19-34-26-27(32-18-33-28(26)36)35-29(38)22-12-10-9-11-13-22/h9-13,18-19,23-25H,14-17,20H2,1-8H3,(H,32,33,35,38)/t23-,24-,25-/m1/s1
InChIKeyBHQOSILNFRCYLB-UBFVSLLYSA-N
MW659.95 g/mol
LogP7.26
Rot. Bonds14

About N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 147084956) has the molecular formula C31H45N5O5S2Si and a molecular weight of 659.95 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID147084956
Molecular FormulaC31H45N5O5S2Si
Molecular Weight659.95 g/mol
Exact Mass659.26
IUPAC NameN-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(=O)CCC(C)(C)SSCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H45N5O5S2Si/c1-21(37)14-15-31(5,6)43-42-20-39-23-16-25(41-24(23)17-40-44(7,8)30(2,3)4)36-19-34-26-27(32-18-33-28(26)36)35-29(38)22-12-10-9-11-13-22/h9-13,18-19,23-25H,14-17,20H2,1-8H3,(H,32,33,35,38)/t23-,24-,25-/m1/s1
InChIKeyBHQOSILNFRCYLB-UBFVSLLYSA-N
XLogP7.26
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 177314930
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
methyl (2R,3R,4S)-2-(6-benzamidopurin-9-yl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-3-carboxylate
CID 14192254
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide (CID 147084956) is N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide is CC(=O)CCC(C)(C)SSCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is BHQOSILNFRCYLB-UBFVSLLYSA-N. The full InChI is InChI=1S/C31H45N5O5S2Si/c1-21(37)14-15-31(5,6)43-42-20-39-23-16-25(41-24(23)17-40-44(7,8)30(2,3)4)36-19-34-26-27(32-18-33-28(26)36)35-29(38)22-12-10-9-11-13-22/h9-13,18-19,23-25H,14-17,20H2,1-8H3,(H,32,33,35,38)/t23-,24-,25-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 659.95 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 147084956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).