bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate

C20H28N6O10S — CID 134363400

IUPACbis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate
SMILESCOC[C@@H]1NC(=O)[C@@H]2[C@H]1C[C@@H]1CN2C(=O)N1OS(=O)(=O)ON1C(=O)N2C[C@H]1C[C@H]1[C@H](COC)NC(=O)[C@H]12
InChIInChI=1S/C20H28N6O10S/c1-33-7-13-11-3-9-5-23(15(11)17(27)21-13)19(29)25(9)35-37(31,32)36-26-10-4-12-14(8-34-2)22-18(28)16(12)24(6-10)20(26)30/h9-16H,3-8H2,1-2H3,(H,21,27)(H,22,28)/t9-,10-,11+,12+,13+,14+,15+,16+/m1/s1
InChIKeyQXYWNVZQXXSPSG-XGBCULGOSA-N
MW544.54 g/mol
LogP-2.63
Rot. Bonds8

About bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate

bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate (PubChem CID 134363400) has the molecular formula C20H28N6O10S and a molecular weight of 544.54 g/mol. Its IUPAC name is bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate.

Molecular Properties

Compound Namebis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate
PubChem CID134363400
Molecular FormulaC20H28N6O10S
Molecular Weight544.54 g/mol
Exact Mass544.16
IUPAC Namebis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate
SMILESCOC[C@@H]1NC(=O)[C@@H]2[C@H]1C[C@@H]1CN2C(=O)N1OS(=O)(=O)ON1C(=O)N2C[C@H]1C[C@H]1[C@H](COC)NC(=O)[C@H]12
InChIInChI=1S/C20H28N6O10S/c1-33-7-13-11-3-9-5-23(15(11)17(27)21-13)19(29)25(9)35-37(31,32)36-26-10-4-12-14(8-34-2)22-18(28)16(12)24(6-10)20(26)30/h9-16H,3-8H2,1-2H3,(H,21,27)(H,22,28)/t9-,10-,11+,12+,13+,14+,15+,16+/m1/s1
InChIKeyQXYWNVZQXXSPSG-XGBCULGOSA-N
XLogP-2.63
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 5-2.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate
CID 134363401
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
2-methoxyethyl 5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentanoate
CID 154606549
[7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 155539665
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
3-(methoxymethyl)azetidine-1-sulfonamide
CID 167526411
(3R)-3-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 96567876

Frequently Asked Questions

What is the IUPAC name of bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate?
The IUPAC name of bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate (CID 134363400) is bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate.
What is the SMILES notation for bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate?
The canonical SMILES for bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate is COC[C@@H]1NC(=O)[C@@H]2[C@H]1C[C@@H]1CN2C(=O)N1OS(=O)(=O)ON1C(=O)N2C[C@H]1C[C@H]1[C@H](COC)NC(=O)[C@H]12.
What is the InChIKey of bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate?
The InChIKey is QXYWNVZQXXSPSG-XGBCULGOSA-N. The full InChI is InChI=1S/C20H28N6O10S/c1-33-7-13-11-3-9-5-23(15(11)17(27)21-13)19(29)25(9)35-37(31,32)36-26-10-4-12-14(8-34-2)22-18(28)16(12)24(6-10)20(26)30/h9-16H,3-8H2,1-2H3,(H,21,27)(H,22,28)/t9-,10-,11+,12+,13+,14+,15+,16+/m1/s1.
What are the key properties of bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate?
bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate has a molecular weight of 544.54 g/mol, XLogP of -2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate is sourced from PubChem (CID 134363400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).