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

C54H72N14O9P2SSi — CID 158532216

IUPACN-[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
SMILESCC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1NP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](C)[C@@H]1C
InChIInChI=1S/C54H72N14O9P2SSi/c1-34(2)68(35(3)4)78(71-26-18-24-55)72-28-41-42(45(77-81(10,11)54(7,8)9)53(76-41)67-33-62-44-47(58-31-60-49(44)67)64-51(70)39-22-16-13-17-23-39)65-79(80,73-27-19-25-56)74-29-40-36(5)37(6)52(75-40)66-32-61-43-46(57-30-59-48(43)66)63-50(69)38-20-14-12-15-21-38/h12-17,20-23,30-37,40-42,45,52-53H,18-19,26-29H2,1-11H3,(H,65,80)(H,57,59,63,69)(H,58,60,64,70)/t36-,37+,40+,41+,42+,45+,52+,53+,78?,79?/m0/s1
InChIKeyRQSYXOVGFYXSFG-VSEFPMMYSA-N
MW1183.36 g/mol
LogP10.05
Rot. Bonds25

About 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

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 (PubChem CID 158532216) has the molecular formula C54H72N14O9P2SSi and a molecular weight of 1183.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158532216
Molecular FormulaC54H72N14O9P2SSi
Molecular Weight1183.36 g/mol
Exact Mass1182.46
IUPAC NameN-[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
SMILESCC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1NP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](C)[C@@H]1C
InChIInChI=1S/C54H72N14O9P2SSi/c1-34(2)68(35(3)4)78(71-26-18-24-55)72-28-41-42(45(77-81(10,11)54(7,8)9)53(76-41)67-33-62-44-47(58-31-60-49(44)67)64-51(70)39-22-16-13-17-23-39)65-79(80,73-27-19-25-56)74-29-40-36(5)37(6)52(75-40)66-32-61-43-46(57-30-59-48(43)66)63-50(69)38-20-14-12-15-21-38/h12-17,20-23,30-37,40-42,45,52-53H,18-19,26-29H2,1-11H3,(H,65,80)(H,57,59,63,69)(H,58,60,64,70)/t36-,37+,40+,41+,42+,45+,52+,53+,78?,79?/m0/s1
InChIKeyRQSYXOVGFYXSFG-VSEFPMMYSA-N
XLogP10.05
TPSA272.86 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.36
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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'}

Analyze 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 with MolForge

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Related Compounds

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,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 155054005
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(methanesulfonamidomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 156513881
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1,1-dideuterioethyl)-3-(trideuteriomethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 158943494
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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 14216940
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
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)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 176840757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1NP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is RQSYXOVGFYXSFG-VSEFPMMYSA-N. The full InChI is InChI=1S/C54H72N14O9P2SSi/c1-34(2)68(35(3)4)78(71-26-18-24-55)72-28-41-42(45(77-81(10,11)54(7,8)9)53(76-41)67-33-62-44-47(58-31-60-49(44)67)64-51(70)39-22-16-13-17-23-39)65-79(80,73-27-19-25-56)74-29-40-36(5)37(6)52(75-40)66-32-61-43-46(57-30-59-48(43)66)63-50(69)38-20-14-12-15-21-38/h12-17,20-23,30-37,40-42,45,52-53H,18-19,26-29H2,1-11H3,(H,65,80)(H,57,59,63,69)(H,58,60,64,70)/t36-,37+,40+,41+,42+,45+,52+,53+,78?,79?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1183.36 g/mol, XLogP of 10.05, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158532216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).