sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate

C12H12N3NaO7S — CID 172850555

IUPACsodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
SMILESNC(=O)OC[C@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H13N3O7S.Na/c13-11(16)21-6-10-8-4-2-1-3-7(8)9-5-14(10)12(17)15(9)22-23(18,19)20;/h1-4,9-10H,5-6H2,(H2,13,16)(H,18,19,20);/q;+1/p-1/t9-,10-;/m0./s1
InChIKeyXZWQUWZTPYPWEF-IYPAPVHQSA-M
MW365.30 g/mol
LogP-2.99
Rot. Bonds4

About sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate

sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate (PubChem CID 172850555) has the molecular formula C12H12N3NaO7S and a molecular weight of 365.30 g/mol. Its IUPAC name is sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate.

Molecular Properties

Compound Namesodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
PubChem CID172850555
Molecular FormulaC12H12N3NaO7S
Molecular Weight365.30 g/mol
Exact Mass365.03
IUPAC Namesodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
SMILESNC(=O)OC[C@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H13N3O7S.Na/c13-11(16)21-6-10-8-4-2-1-3-7(8)9-5-14(10)12(17)15(9)22-23(18,19)20;/h1-4,9-10H,5-6H2,(H2,13,16)(H,18,19,20);/q;+1/p-1/t9-,10-;/m0./s1
InChIKeyXZWQUWZTPYPWEF-IYPAPVHQSA-M
XLogP-2.99
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172778910
sodium [(2S,5S)-4-carbamoyl-2-(hydroxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767896
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 90423088
[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 123412641
disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate
CID 172851277
[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 140548225
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
[(1R,7S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 45376531
[(1S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90883114
tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
CID 69346813

Frequently Asked Questions

What is the IUPAC name of sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The IUPAC name of sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate (CID 172850555) is sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate.
What is the SMILES notation for sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The canonical SMILES for sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate is NC(=O)OC[C@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The InChIKey is XZWQUWZTPYPWEF-IYPAPVHQSA-M. The full InChI is InChI=1S/C12H13N3O7S.Na/c13-11(16)21-6-10-8-4-2-1-3-7(8)9-5-14(10)12(17)15(9)22-23(18,19)20;/h1-4,9-10H,5-6H2,(H2,13,16)(H,18,19,20);/q;+1/p-1/t9-,10-;/m0./s1.
What are the key properties of sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate has a molecular weight of 365.30 g/mol, XLogP of -2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1R,8R)-8-(carbamoyloxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate is sourced from PubChem (CID 172850555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).