[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate

C25H29N5O8 — CID 134512032

IUPAC[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)C(N=[N+]=[N-])[C@H]2OCC)c1=O
InChIInChI=1S/C25H29N5O8/c1-5-35-19(31)11-12-29-22(32)16(4)13-30(25(29)34)23-21(36-6-2)20(27-28-26)18(38-23)14-37-24(33)17-9-7-15(3)8-10-17/h7-13,18,20-21,23H,5-6,14H2,1-4H3/b12-11+/t18-,20?,21-,23-/m1/s1
InChIKeyJAZVVDGPVBANCA-JNUYUVFISA-N
MW527.53 g/mol
LogP2.50
Rot. Bonds10

About [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate

[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 134512032) has the molecular formula C25H29N5O8 and a molecular weight of 527.53 g/mol. Its IUPAC name is [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID134512032
Molecular FormulaC25H29N5O8
Molecular Weight527.53 g/mol
Exact Mass527.20
IUPAC Name[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)C(N=[N+]=[N-])[C@H]2OCC)c1=O
InChIInChI=1S/C25H29N5O8/c1-5-35-19(31)11-12-29-22(32)16(4)13-30(25(29)34)23-21(36-6-2)20(27-28-26)18(38-23)14-37-24(33)17-9-7-15(3)8-10-17/h7-13,18,20-21,23H,5-6,14H2,1-4H3/b12-11+/t18-,20?,21-,23-/m1/s1
InChIKeyJAZVVDGPVBANCA-JNUYUVFISA-N
XLogP2.50
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate (CID 134512032) is [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate is CCOC(=O)/C=C/n1c(=O)c(C)cn([C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)C(N=[N+]=[N-])[C@H]2OCC)c1=O.
What is the InChIKey of [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is JAZVVDGPVBANCA-JNUYUVFISA-N. The full InChI is InChI=1S/C25H29N5O8/c1-5-35-19(31)11-12-29-22(32)16(4)13-30(25(29)34)23-21(36-6-2)20(27-28-26)18(38-23)14-37-24(33)17-9-7-15(3)8-10-17/h7-13,18,20-21,23H,5-6,14H2,1-4H3/b12-11+/t18-,20?,21-,23-/m1/s1.
What are the key properties of [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
[(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 527.53 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-3-azido-4-ethoxy-5-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 134512032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).