[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

C61H76N10O19 — CID 146322714

IUPAC[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OCc3cn(CCOCCNC(=O)CCCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)nn3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H76N10O19/c1-35(2)56(78)66-60-65-55-50(57(79)67-60)63-34-71(55)58-54(51(77)46(89-58)33-86-61(40-14-10-9-11-15-40,41-17-21-44(80-7)22-18-41)42-19-23-45(81-8)24-20-42)85-31-43-30-70(69-68-43)26-29-82-28-25-62-48(76)16-12-13-27-83-59-49(64-36(3)72)53(88-39(6)75)52(87-38(5)74)47(90-59)32-84-37(4)73/h9-11,14-15,17-24,30,34-35,46-47,49,51-54,58-59,77H,12-13,16,25-29,31-33H2,1-8H3,(H,62,76)(H,64,72)(H2,65,66,67,78,79)/t46-,47?,49?,51-,52?,53?,54-,58-,59?/m1/s1
InChIKeySSZRLJQIMXQDEV-PYVLPZGZSA-N
MW1253.33 g/mol
LogP3.15
Rot. Bonds31

About [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

[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 (PubChem CID 146322714) has the molecular formula C61H76N10O19 and a molecular weight of 1253.33 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146322714
Molecular FormulaC61H76N10O19
Molecular Weight1253.33 g/mol
Exact Mass1252.53
IUPAC Name[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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OCc3cn(CCOCCNC(=O)CCCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)nn3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H76N10O19/c1-35(2)56(78)66-60-65-55-50(57(79)67-60)63-34-71(55)58-54(51(77)46(89-58)33-86-61(40-14-10-9-11-15-40,41-17-21-44(80-7)22-18-41)42-19-23-45(81-8)24-20-42)85-31-43-30-70(69-68-43)26-29-82-28-25-62-48(76)16-12-13-27-83-59-49(64-36(3)72)53(88-39(6)75)52(87-38(5)74)47(90-59)32-84-37(4)73/h9-11,14-15,17-24,30,34-35,46-47,49,51-54,58-59,77H,12-13,16,25-29,31-33H2,1-8H3,(H,62,76)(H,64,72)(H2,65,66,67,78,79)/t46-,47?,49?,51-,52?,53?,54-,58-,59?/m1/s1
InChIKeySSZRLJQIMXQDEV-PYVLPZGZSA-N
XLogP3.15
TPSA354.55 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.33
LogP ≤ 53.15
H-Bond Donors ≤ 55
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162740154
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170318632
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135480468
[(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
[(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
[(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,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
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OCc3cn(CCOCCNC(=O)CCCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)nn3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is SSZRLJQIMXQDEV-PYVLPZGZSA-N. The full InChI is InChI=1S/C61H76N10O19/c1-35(2)56(78)66-60-65-55-50(57(79)67-60)63-34-71(55)58-54(51(77)46(89-58)33-86-61(40-14-10-9-11-15-40,41-17-21-44(80-7)22-18-41)42-19-23-45(81-8)24-20-42)85-31-43-30-70(69-68-43)26-29-82-28-25-62-48(76)16-12-13-27-83-59-49(64-36(3)72)53(88-39(6)75)52(87-38(5)74)47(90-59)32-84-37(4)73/h9-11,14-15,17-24,30,34-35,46-47,49,51-54,58-59,77H,12-13,16,25-29,31-33H2,1-8H3,(H,62,76)(H,64,72)(H2,65,66,67,78,79)/t46-,47?,49?,51-,52?,53?,54-,58-,59?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1253.33 g/mol, XLogP of 3.15, 31 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146322714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).