Chemical identity

N-Nitroso Folic acid / N-Nitroso Folic acid Impurity-I

CAS 29291-35-8 · C19H18N8O7

01Identity

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

Lazychem IDLC-21911
PubChem CID135565414
NameN-Nitroso Folic acid / N-Nitroso Folic acid Impurity-I
CAS RN29291-35-8
Molecular formulaC19H18N8O7
Molecular weight470.4 g/mol
IUPAC nameN-[4-[[(2-Amino-1,4-dihydro-4-oxopteridin-6-yl)methyl]amino]benzoyl]-N-nitroso-L-glutamic acid
InChIKeyQPQDSWYBXPBZPJ-LBPRGKRZSA-N

02Structure identifiers

2D structurePubChem CID 135565414
Two-dimensional chemical structure of N-Nitroso Folic acid / N-Nitroso Folic acid Impurity-I, CAS 29291-35-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains an N-nitroso substructure. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESC1=CC(=CC=C1C(=O)N([C@@H](CCC(=O)O)C(=O)O)N=O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChINot listed
Formula from structureC19H18N8O7
Molecular weight from structure470.4 g/mol

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before 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.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of N-Nitroso Folic acid / N-Nitroso Folic acid Impurity-I with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from N-Nitroso Folic acid / N-Nitroso Folic acid Impurity-I, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C19H17N9O8
Candidate SMILES
Nc1nc2ncc(CN(N=O)c3ccc(C(=O)N(N=O)[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India 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 / RCSNO EXACT MATCH FOUNDCAS 29291-35-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 29291-35-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Folic acid

View associated product family

Other names

  • N-Nitroso Folic acid
  • N-Nitroso Folic acid Impurity-I
  • (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid
  • RefChem:830853
  • Nitrosofolic acid
  • 29291-35-8
  • Glutamic acid, N-nitroso-N-pteroyl-, L-
  • QR96MOG8SM
  • L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-N-nitroso-
  • CCRIS 466
  • UNII-QR96MOG8SM
  • N-Nitroso-Folic Acid(Nfa)

Related records from the same parent family

07Documented 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.

08Sources