ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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

C37H43N5O16 — CID 155514007

IUPACethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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)c2C1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C37H43N5O16/c1-10-52-37(49)27-16(2)54-34-29(28(27)22-11-24(50-8)30(47)25(12-22)51-9)35(48)41(17(3)38-34)13-23-14-42(40-39-23)36-33(57-21(7)46)32(56-20(6)45)31(55-19(5)44)26(58-36)15-53-18(4)43/h11-12,14,26,28,31-33,36,47H,10,13,15H2,1-9H3/t26-,28?,31-,32+,33-,36-/m1/s1
InChIKeyUPVAGVATJRPKRD-XDKISQLDSA-N
MW813.77 g/mol
LogP1.53
Rot. Bonds13

About ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 155514007) has the molecular formula C37H43N5O16 and a molecular weight of 813.77 g/mol. Its IUPAC name is ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 CID155514007
Molecular FormulaC37H43N5O16
Molecular Weight813.77 g/mol
Exact Mass813.27
IUPAC Nameethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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)c2C1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C37H43N5O16/c1-10-52-37(49)27-16(2)54-34-29(28(27)22-11-24(50-8)30(47)25(12-22)51-9)35(48)41(17(3)38-34)13-23-14-42(40-39-23)36-33(57-21(7)46)32(56-20(6)45)31(55-19(5)44)26(58-36)15-53-18(4)43/h11-12,14,26,28,31-33,36,47H,10,13,15H2,1-9H3/t26-,28?,31-,32+,33-,36-/m1/s1
InChIKeyUPVAGVATJRPKRD-XDKISQLDSA-N
XLogP1.53
TPSA254.25 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.77
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 155514007) is ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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)c2C1c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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 UPVAGVATJRPKRD-XDKISQLDSA-N. The full InChI is InChI=1S/C37H43N5O16/c1-10-52-37(49)27-16(2)54-34-29(28(27)22-11-24(50-8)30(47)25(12-22)51-9)35(48)41(17(3)38-34)13-23-14-42(40-39-23)36-33(57-21(7)46)32(56-20(6)45)31(55-19(5)44)26(58-36)15-53-18(4)43/h11-12,14,26,28,31-33,36,47H,10,13,15H2,1-9H3/t26-,28?,31-,32+,33-,36-/m1/s1.
What are the key properties of ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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 813.77 g/mol, XLogP of 1.53, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-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 155514007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).