(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid

C12H15N3O7 — CID 135931820

IUPAC(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid
SMILESCn1c(O)c(/C=N/[C@H](CCC(=O)O)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O7/c1-14-9(18)6(10(19)15(2)12(14)22)5-13-7(11(20)21)3-4-8(16)17/h5,7,18H,3-4H2,1-2H3,(H,16,17)(H,20,21)/b13-5+/t7-/m1/s1
InChIKeyOSTROAQGKGTELF-MOLHFAFQSA-N
MW313.27 g/mol
LogP-1.47
Rot. Bonds6

About (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid

(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid (PubChem CID 135931820) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid
PubChem CID135931820
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid
SMILESCn1c(O)c(/C=N/[C@H](CCC(=O)O)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O7/c1-14-9(18)6(10(19)15(2)12(14)22)5-13-7(11(20)21)3-4-8(16)17/h5,7,18H,3-4H2,1-2H3,(H,16,17)(H,20,21)/b13-5+/t7-/m1/s1
InChIKeyOSTROAQGKGTELF-MOLHFAFQSA-N
XLogP-1.47
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid
CID 2905941
3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid
CID 4839217
6-hydroxy-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 135895720
5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135934834
2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
CID 135798260
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4623736
5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 2288283
6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4783672
ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
CID 135681106
5-[(Z)-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135548542
(2S)-2-(methyldiazenyl)pentanedioic acid
CID 141487239
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid?
The IUPAC name of (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid (CID 135931820) is (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid is Cn1c(O)c(/C=N/[C@H](CCC(=O)O)C(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid?
The InChIKey is OSTROAQGKGTELF-MOLHFAFQSA-N. The full InChI is InChI=1S/C12H15N3O7/c1-14-9(18)6(10(19)15(2)12(14)22)5-13-7(11(20)21)3-4-8(16)17/h5,7,18H,3-4H2,1-2H3,(H,16,17)(H,20,21)/b13-5+/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid?
(2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid has a molecular weight of 313.27 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]pentanedioic acid is sourced from PubChem (CID 135931820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).