N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide

C28H39N6O6PSi — CID 161457778

IUPACN-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESCP(OCCC#N)OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@]1(C)CO
InChIInChI=1S/C28H39N6O6PSi/c1-27(2,3)42(6,7)40-21-22(39-41(5)37-15-11-14-29)28(4,16-35)38-26(21)34-18-32-20-23(30-17-31-24(20)34)33-25(36)19-12-9-8-10-13-19/h8-10,12-13,17-18,21-22,26,35H,11,15-16H2,1-7H3,(H,30,31,33,36)/t21-,22?,26+,28+,41?/m0/s1
InChIKeyMPKCNDAHNDUIMP-WUSOMFNVSA-N
MW614.72 g/mol
LogP5.01
Rot. Bonds11

About N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 161457778) has the molecular formula C28H39N6O6PSi and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID161457778
Molecular FormulaC28H39N6O6PSi
Molecular Weight614.72 g/mol
Exact Mass614.24
IUPAC NameN-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESCP(OCCC#N)OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@]1(C)CO
InChIInChI=1S/C28H39N6O6PSi/c1-27(2,3)42(6,7)40-21-22(39-41(5)37-15-11-14-29)28(4,16-35)38-26(21)34-18-32-20-23(30-17-31-24(20)34)33-25(36)19-12-9-8-10-13-19/h8-10,12-13,17-18,21-22,26,35H,11,15-16H2,1-7H3,(H,30,31,33,36)/t21-,22?,26+,28+,41?/m0/s1
InChIKeyMPKCNDAHNDUIMP-WUSOMFNVSA-N
XLogP5.01
TPSA153.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-(deuteriomethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tritiooxymethane
CID 159119075
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
CID 175677736
N-[9-[(1S,3S,4R,7S)-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 167623685
N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102412796
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 166450496
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
CID 174107022
N-[9-[(2R,3R,4S,5S)-5-[[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl]amino]-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3,4-dimethyloxolan-2-yl]purin-6-yl]benzamide
CID 158532216
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 160788681
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide (CID 161457778) is N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide is CP(OCCC#N)OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@]1(C)CO.
What is the InChIKey of N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is MPKCNDAHNDUIMP-WUSOMFNVSA-N. The full InChI is InChI=1S/C28H39N6O6PSi/c1-27(2,3)42(6,7)40-21-22(39-41(5)37-15-11-14-29)28(4,16-35)38-26(21)34-18-32-20-23(30-17-31-24(20)34)33-25(36)19-12-9-8-10-13-19/h8-10,12-13,17-18,21-22,26,35H,11,15-16H2,1-7H3,(H,30,31,33,36)/t21-,22?,26+,28+,41?/m0/s1.
What are the key properties of N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 614.72 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 161457778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).