(2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate

C12H15N4O6- — CID 7317561

IUPAC(2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate
SMILESCN1C(=O)C(/C=N/[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[N+](C)=C1N
InChIInChI=1S/C12H16N4O6/c1-15-9(19)6(10(20)16(2)12(15)13)5-14-7(11(21)22)3-4-8(17)18/h5-7,13H,3-4H2,1-2H3,(H2,17,18,21,22)/p-1/b14-5+/t7-/m1/s1
InChIKeyGDQLGYQJUSMWQK-LTCVEOEISA-M
MW311.27 g/mol
LogP-4.72
Rot. Bonds6

About (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate

(2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate (PubChem CID 7317561) has the molecular formula C12H15N4O6- and a molecular weight of 311.27 g/mol. Its IUPAC name is (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate.

Molecular Properties

Compound Name(2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate
PubChem CID7317561
Molecular FormulaC12H15N4O6-
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name(2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate
SMILESCN1C(=O)C(/C=N/[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[N+](C)=C1N
InChIInChI=1S/C12H16N4O6/c1-15-9(19)6(10(20)16(2)12(15)13)5-14-7(11(21)22)3-4-8(17)18/h5-7,13H,3-4H2,1-2H3,(H2,17,18,21,22)/p-1/b14-5+/t7-/m1/s1
InChIKeyGDQLGYQJUSMWQK-LTCVEOEISA-M
XLogP-4.72
TPSA159.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 5-4.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate?
The IUPAC name of (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate (CID 7317561) is (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate.
What is the SMILES notation for (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate?
The canonical SMILES for (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate is CN1C(=O)C(/C=N/[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[N+](C)=C1N.
What is the InChIKey of (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate?
The InChIKey is GDQLGYQJUSMWQK-LTCVEOEISA-M. The full InChI is InChI=1S/C12H16N4O6/c1-15-9(19)6(10(20)16(2)12(15)13)5-14-7(11(21)22)3-4-8(17)18/h5-7,13H,3-4H2,1-2H3,(H2,17,18,21,22)/p-1/b14-5+/t7-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate?
(2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate has a molecular weight of 311.27 g/mol, XLogP of -4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-1,3-dimethyl-4,6-dioxopyrimidin-1-ium-5-yl)methylideneamino]pentanedioate is sourced from PubChem (CID 7317561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).