Chemical identity

N-(2-Deoxy-α,-β-D-glucopyranosyl)-S-nitroso-N-acetyl-D,L-penicillamine

CAS 188849-82-3 · C13H23N3O8S

01Identity

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

Lazychem IDLC-20870
PubChem CID3413551
NameN-(2-Deoxy-α,-β-D-glucopyranosyl)-S-nitroso-N-acetyl-D,L-penicillamine
CAS RN188849-82-3
Molecular formulaC13H23N3O8S
Molecular weight381.40 g/mol
IUPAC name2-acetamido-3-methyl-3-nitrososulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
InChIKeyMPJKBQQBYUJGPA-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 3413551
2D structure: N-(2-Deoxy-α,-β-D-glucopyranosyl)-S-nitroso-N-acetyl-D,L-penicillamine, CAS 188849-82-3
Structure of N-(2-Deoxy-α,-β-D-glucopyranosyl)-S-nitroso-N-acetyl-D,L-penicillamine (CAS 188849-82-3). LazyChem record. Source identity: PubChem CID 3413551. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC13H23N3O8S
InChIKeyMPJKBQQBYUJGPA-UHFFFAOYSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres6
SMILESCC(SN=O)(C)C(NC(C)=O)C(NC1C(O)OC(CO)C(O)C1O)=O
InChIInChI=1S/C13H23N3O8S/c1-5(18)14-10(13(2,3)25-16-23)11(21)15-7-9(20)8(19)6(4-17)24-12(7)22/h6-10,12,17,19-20,22H,4H2,1-3H3,(H,14,18)(H,15,21)

03Stereochemistry

The published structure contains 0 defined and 6 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres62D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 ENTRIESCAS 188849-82-3 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 188849-82-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Penicillamine/ N-Nitroso

View API and impurity family

Other names

No synonyms are listed.

Related records from the same parent family

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