[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C68H88N7O21P — CID 140707891

IUPAC[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@H](OC)[C@@H]2OP(CCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C68H88N7O21P/c1-42(2)75(43(3)4)97(37-36-87-33-32-85-30-31-86-34-35-88-66-57(70-44(5)76)61(93-47(8)79)59(92-46(7)78)54(95-66)38-89-45(6)77)96-60-55(39-91-68(48-18-14-12-15-19-48,49-22-26-51(82-9)27-23-49)50-24-28-52(83-10)29-25-50)94-65(62(60)84-11)74-41-69-58-63(74)72-67(73-64(58)81)71-56(80)40-90-53-20-16-13-17-21-53/h12-29,41-43,54-55,57,59-62,65-66H,30-40H2,1-11H3,(H,70,76)(H2,71,72,73,80,81)/t54-,55-,57-,59+,60-,61-,62-,65-,66-,97?/m1/s1
InChIKeyONDIVEZWQIIYAT-POFSBNLRSA-N
MW1370.45 g/mol
LogP6.61
Rot. Bonds37

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 140707891) has the molecular formula C68H88N7O21P and a molecular weight of 1370.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID140707891
Molecular FormulaC68H88N7O21P
Molecular Weight1370.45 g/mol
Exact Mass1369.58
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@H](OC)[C@@H]2OP(CCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C68H88N7O21P/c1-42(2)75(43(3)4)97(37-36-87-33-32-85-30-31-86-34-35-88-66-57(70-44(5)76)61(93-47(8)79)59(92-46(7)78)54(95-66)38-89-45(6)77)96-60-55(39-91-68(48-18-14-12-15-19-48,49-22-26-51(82-9)27-23-49)50-24-28-52(83-10)29-25-50)94-65(62(60)84-11)74-41-69-58-63(74)72-67(73-64(58)81)71-56(80)40-90-53-20-16-13-17-21-53/h12-29,41-43,54-55,57,59-62,65-66H,30-40H2,1-11H3,(H,70,76)(H2,71,72,73,80,81)/t54-,55-,57-,59+,60-,61-,62-,65-,66-,97?/m1/s1
InChIKeyONDIVEZWQIIYAT-POFSBNLRSA-N
XLogP6.61
TPSA314.67 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.45
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 140707862
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxypropoxy]oxan-2-yl]methyl acetate
CID 140707883
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953112
[5-acetamido-3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate
CID 146322714
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953038
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 165366740
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953044
[3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate
CID 137257362
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1-cyanopropan-2-yloxymethoxymethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 177429695
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(3-bromopropoxymethoxy)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136826398
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]-6-oxo-1H-purin-2-yl]acetamide
CID 137095873

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 140707891) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@H](OC)[C@@H]2OP(CCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is ONDIVEZWQIIYAT-POFSBNLRSA-N. The full InChI is InChI=1S/C68H88N7O21P/c1-42(2)75(43(3)4)97(37-36-87-33-32-85-30-31-86-34-35-88-66-57(70-44(5)76)61(93-47(8)79)59(92-46(7)78)54(95-66)38-89-45(6)77)96-60-55(39-91-68(48-18-14-12-15-19-48,49-22-26-51(82-9)27-23-49)50-24-28-52(83-10)29-25-50)94-65(62(60)84-11)74-41-69-58-63(74)72-67(73-64(58)81)71-56(80)40-90-53-20-16-13-17-21-53/h12-29,41-43,54-55,57,59-62,65-66H,30-40H2,1-11H3,(H,70,76)(H2,71,72,73,80,81)/t54-,55-,57-,59+,60-,61-,62-,65-,66-,97?/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1370.45 g/mol, XLogP of 6.61, 37 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140707891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).