Chemical identity

Isosorbide-13C6 5-Mononitrate

CAS not listed · C6H9NO6

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-40926
PubChem CID46782002
NameIsosorbide-13C6 5-Mononitrate
CAS RNNot listed
Molecular formulaC6H9NO6
Molecular weight197.10 g/mol
IUPAC name[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydro(2,3,4,5-13C4)furano[3,2-b](2,3,4,5-13C4)furan-6-yl] nitrate
InChIKeyYWXYYJSYQOXTPL-AEKYUDOOSA-N

02Structure identifiers

2D structurePubChem CID 46782002
2D structure: Isosorbide-13C6 5-Mononitrate
Structure of Isosorbide-13C6 5-Mononitrate. LazyChem record. Source identity: PubChem CID 46782002. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC6H9NO6
InChIKeyYWXYYJSYQOXTPL-AEKYUDOOSA-N
Ring count2
Defined stereocentres4
Unassigned stereocentres0
SMILES[13CH2]1[13C@@H]([13C@@H]2[13C@H](O1)[13C@@H]([13CH2]O2)O[N+](=O)[O-])O
InChIInChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

5 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources