ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

C35H39N5O14 — CID 155513794

IUPACethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1O
InChIInChI=1S/C35H39N5O14/c1-8-48-35(47)26-16(2)50-32-28(27(26)23-11-9-10-12-24(23)45)33(46)39(17(3)36-32)13-22-14-40(38-37-22)34-31(53-21(7)44)30(52-20(6)43)29(51-19(5)42)25(54-34)15-49-18(4)41/h9-12,14,25,27,29-31,34,45H,8,13,15H2,1-7H3/t25-,27?,29-,30+,31-,34-/m1/s1
InChIKeyDLLWGYADSGILMC-RHZNCDFESA-N
MW753.72 g/mol
LogP1.51
Rot. Bonds11

About ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 155513794) has the molecular formula C35H39N5O14 and a molecular weight of 753.72 g/mol. Its IUPAC name is ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID155513794
Molecular FormulaC35H39N5O14
Molecular Weight753.72 g/mol
Exact Mass753.25
IUPAC Nameethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1O
InChIInChI=1S/C35H39N5O14/c1-8-48-35(47)26-16(2)50-32-28(27(26)23-11-9-10-12-24(23)45)33(46)39(17(3)36-32)13-22-14-40(38-37-22)34-31(53-21(7)44)30(52-20(6)43)29(51-19(5)42)25(54-34)15-49-18(4)41/h9-12,14,25,27,29-31,34,45H,8,13,15H2,1-7H3/t25-,27?,29-,30+,31-,34-/m1/s1
InChIKeyDLLWGYADSGILMC-RHZNCDFESA-N
XLogP1.51
TPSA235.79 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.72
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate (CID 155513794) is ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1O.
What is the InChIKey of ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DLLWGYADSGILMC-RHZNCDFESA-N. The full InChI is InChI=1S/C35H39N5O14/c1-8-48-35(47)26-16(2)50-32-28(27(26)23-11-9-10-12-24(23)45)33(46)39(17(3)36-32)13-22-14-40(38-37-22)34-31(53-21(7)44)30(52-20(6)43)29(51-19(5)42)25(54-34)15-49-18(4)41/h9-12,14,25,27,29-31,34,45H,8,13,15H2,1-7H3/t25-,27?,29-,30+,31-,34-/m1/s1.
What are the key properties of ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 753.72 g/mol, XLogP of 1.51, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 155513794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).