Chemical identity

Diquafosol

CAS 59985-21-6 · C18H26N4O23P4

01Identity

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

Lazychem IDLC-100915
PubChem CID148197
NameDiquafosol
CAS RN59985-21-6
Molecular formulaC18H26N4O23P4
Molecular weight790.3 g/mol
IUPAC name[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
InChIKeyNMLMACJWHPHKGR-NCOIDOBVSA-N

02Structure identifiers

2D structurePubChem CID 148197
Two-dimensional chemical structure of Diquafosol, CAS 59985-21-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 8 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres8
Unassigned stereocentres4
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O
InChINot listed
Formula from structureC18H26N4O23P4
Molecular weight from structure790.3 g/mol

03Stereochemistry

The published structure contains 8 defined and 4 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres8Structure assigned
Unassigned centres4Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 4,096Before 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 / RCSNO EXACT MATCH FOUNDCAS 59985-21-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 59985-21-6 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.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

  • Diquafosol
  • 59985-21-6
  • dicuafosol
  • [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
  • 7828VC80FJ
  • P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate
  • CHEBI:27791
  • DTXSID40208689
  • diquafosolum
  • (((((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl) ((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methyl hydrogen phosphate
  • RefChem:134887
  • DTXCID40131180

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