N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide

C54H59N8O10PS — CID 101425724

IUPACN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide
SMILESCOc1ccc(C(OCOC[C@H]2O[C@@H](n3cnc4c(Sc5cccc[n+]5[O-])nc(NC(=O)COc5ccccc5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H59N8O10PS/c1-37(2)62(38(3)4)73(70-31-15-29-55)72-45-32-48(60-35-56-50-51(60)58-53(57-47(63)34-68-44-18-11-8-12-19-44)59-52(50)74-49-20-13-14-30-61(49)64)71-46(45)33-67-36-69-54(39-16-9-7-10-17-39,40-21-25-42(65-5)26-22-40)41-23-27-43(66-6)28-24-41/h7-14,16-28,30,35,37-38,45-46,48H,15,31-34,36H2,1-6H3,(H,57,58,59,63)/t45-,46+,48+,73?/m0/s1
InChIKeyCVRRSWKGWOUJML-SFQRVNDISA-N
MW1043.15 g/mol
LogP9.58
Rot. Bonds25

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide (PubChem CID 101425724) has the molecular formula C54H59N8O10PS and a molecular weight of 1043.15 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide
PubChem CID101425724
Molecular FormulaC54H59N8O10PS
Molecular Weight1043.15 g/mol
Exact Mass1042.38
IUPAC NameN-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide
SMILESCOc1ccc(C(OCOC[C@H]2O[C@@H](n3cnc4c(Sc5cccc[n+]5[O-])nc(NC(=O)COc5ccccc5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H59N8O10PS/c1-37(2)62(38(3)4)73(70-31-15-29-55)72-45-32-48(60-35-56-50-51(60)58-53(57-47(63)34-68-44-18-11-8-12-19-44)59-52(50)74-49-20-13-14-30-61(49)64)71-46(45)33-67-36-69-54(39-16-9-7-10-17-39,40-21-25-42(65-5)26-22-40)41-23-27-43(66-6)28-24-41/h7-14,16-28,30,35,37-38,45-46,48H,15,31-34,36H2,1-6H3,(H,57,58,59,63)/t45-,46+,48+,73?/m0/s1
InChIKeyCVRRSWKGWOUJML-SFQRVNDISA-N
XLogP9.58
TPSA200.51 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.15
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide (CID 101425724) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide is COc1ccc(C(OCOC[C@H]2O[C@@H](n3cnc4c(Sc5cccc[n+]5[O-])nc(NC(=O)COc5ccccc5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide?
The InChIKey is CVRRSWKGWOUJML-SFQRVNDISA-N. The full InChI is InChI=1S/C54H59N8O10PS/c1-37(2)62(38(3)4)73(70-31-15-29-55)72-45-32-48(60-35-56-50-51(60)58-53(57-47(63)34-68-44-18-11-8-12-19-44)59-52(50)74-49-20-13-14-30-61(49)64)71-46(45)33-67-36-69-54(39-16-9-7-10-17-39,40-21-25-42(65-5)26-22-40)41-23-27-43(66-6)28-24-41/h7-14,16-28,30,35,37-38,45-46,48H,15,31-34,36H2,1-6H3,(H,57,58,59,63)/t45-,46+,48+,73?/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide?
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide has a molecular weight of 1043.15 g/mol, XLogP of 9.58, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methoxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpurin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 101425724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).