(2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid

C11H11N3O5 — CID 91574300

IUPAC(2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid
SMILESO=C(O)c1nc2n(c(=O)c1O)CC(=O)N1CCC[C@@H]21
InChIInChI=1S/C11H11N3O5/c15-6-4-14-9(5-2-1-3-13(5)6)12-7(11(18)19)8(16)10(14)17/h5,16H,1-4H2,(H,18,19)/t5-/m0/s1
InChIKeyPDJYSUOXFBVNBU-YFKPBYRVSA-N
MW265.22 g/mol
LogP-0.68
Rot. Bonds1

About (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid

(2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid (PubChem CID 91574300) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid.

Molecular Properties

Compound Name(2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid
PubChem CID91574300
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name(2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid
SMILESO=C(O)c1nc2n(c(=O)c1O)CC(=O)N1CCC[C@@H]21
InChIInChI=1S/C11H11N3O5/c15-6-4-14-9(5-2-1-3-13(5)6)12-7(11(18)19)8(16)10(14)17/h5,16H,1-4H2,(H,18,19)/t5-/m0/s1
InChIKeyPDJYSUOXFBVNBU-YFKPBYRVSA-N
XLogP-0.68
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid?
The IUPAC name of (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid (CID 91574300) is (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid.
What is the SMILES notation for (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid?
The canonical SMILES for (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid is O=C(O)c1nc2n(c(=O)c1O)CC(=O)N1CCC[C@@H]21.
What is the InChIKey of (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid?
The InChIKey is PDJYSUOXFBVNBU-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11N3O5/c15-6-4-14-9(5-2-1-3-13(5)6)12-7(11(18)19)8(16)10(14)17/h5,16H,1-4H2,(H,18,19)/t5-/m0/s1.
What are the key properties of (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid?
(2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of -0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-hydroxy-7,10-dioxo-6,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),11-diene-12-carboxylic acid is sourced from PubChem (CID 91574300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).