[(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C21H20N6O8S — CID 87515149

IUPAC[(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCS(=O)(=O)OC[C@@H]1Cn2c(=O)cnc3ccc(=O)n1c32.O=c1cnc2ccc(=O)n3c2n1C[C@H]3CO
InChIInChI=1S/C11H11N3O5S.C10H9N3O3/c1-20(17,18)19-6-7-5-13-10(16)4-12-8-2-3-9(15)14(7)11(8)13;14-5-6-4-12-9(16)3-11-7-1-2-8(15)13(6)10(7)12/h2-4,7H,5-6H2,1H3;1-3,6,14H,4-5H2/t7-;6-/m00/s1
InChIKeyNTFXQMOJSNEPFU-KSTOEEEWSA-N
MW516.49 g/mol
LogP-1.81
Rot. Bonds4

About [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

[(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 87515149) has the molecular formula C21H20N6O8S and a molecular weight of 516.49 g/mol. Its IUPAC name is [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name[(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID87515149
Molecular FormulaC21H20N6O8S
Molecular Weight516.49 g/mol
Exact Mass516.11
IUPAC Name[(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCS(=O)(=O)OC[C@@H]1Cn2c(=O)cnc3ccc(=O)n1c32.O=c1cnc2ccc(=O)n3c2n1C[C@H]3CO
InChIInChI=1S/C11H11N3O5S.C10H9N3O3/c1-20(17,18)19-6-7-5-13-10(16)4-12-8-2-3-9(15)14(7)11(8)13;14-5-6-4-12-9(16)3-11-7-1-2-8(15)13(6)10(7)12/h2-4,7H,5-6H2,1H3;1-3,6,14H,4-5H2/t7-;6-/m00/s1
InChIKeyNTFXQMOJSNEPFU-KSTOEEEWSA-N
XLogP-1.81
TPSA177.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 87515149) is [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is CS(=O)(=O)OC[C@@H]1Cn2c(=O)cnc3ccc(=O)n1c32.O=c1cnc2ccc(=O)n3c2n1C[C@H]3CO.
What is the InChIKey of [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is NTFXQMOJSNEPFU-KSTOEEEWSA-N. The full InChI is InChI=1S/C11H11N3O5S.C10H9N3O3/c1-20(17,18)19-6-7-5-13-10(16)4-12-8-2-3-9(15)14(7)11(8)13;14-5-6-4-12-9(16)3-11-7-1-2-8(15)13(6)10(7)12/h2-4,7H,5-6H2,1H3;1-3,6,14H,4-5H2/t7-;6-/m00/s1.
What are the key properties of [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
[(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 516.49 g/mol, XLogP of -1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl methanesulfonate;(2S)-2-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 87515149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).