[(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

C21H22N4O7 — CID 71609086

IUPAC[(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate
SMILESCO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O
InChIInChI=1S/C21H22N4O7/c1-11(26)17(32-20(29)15(31-4)9-12-5-7-13(27)8-6-12)14-10-22-18-16(23-14)19(28)25(3)21(30)24(18)2/h5-11,17,26-27H,1-4H3/b15-9-/t11-,17+/m1/s1
InChIKeyRZCYCKGJVROPOI-DOCAZEPQSA-N
MW442.43 g/mol
LogP0.39
Rot. Bonds6

About [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

[(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate (PubChem CID 71609086) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate
PubChem CID71609086
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name[(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate
SMILESCO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O
InChIInChI=1S/C21H22N4O7/c1-11(26)17(32-20(29)15(31-4)9-12-5-7-13(27)8-6-12)14-10-22-18-16(23-14)19(28)25(3)21(30)24(18)2/h5-11,17,26-27H,1-4H3/b15-9-/t11-,17+/m1/s1
InChIKeyRZCYCKGJVROPOI-DOCAZEPQSA-N
XLogP0.39
TPSA145.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate?
The IUPAC name of [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate (CID 71609086) is [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate.
What is the SMILES notation for [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate?
The canonical SMILES for [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate is CO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O.
What is the InChIKey of [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate?
The InChIKey is RZCYCKGJVROPOI-DOCAZEPQSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-11(26)17(32-20(29)15(31-4)9-12-5-7-13(27)8-6-12)14-10-22-18-16(23-14)19(28)25(3)21(30)24(18)2/h5-11,17,26-27H,1-4H3/b15-9-/t11-,17+/m1/s1.
What are the key properties of [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate?
[(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate has a molecular weight of 442.43 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-2-hydroxypropyl] (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate is sourced from PubChem (CID 71609086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).