Marvin  06081017122D          

 16 16  0  0  0  0            999 V2000
    3.1082   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -5.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -4.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -4.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951   -4.7804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -2.3054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -4.7804    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -6.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -7.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  5  1  0  0  0  0
 13  4  1  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 13  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:196991

> <NAME>
4-hydroperoxycyclophosphamide

> <DEFINITION>
A phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties.

> <STAR>
3

> <SYNONYM>
Perfosfamide (unspecified); 4-OOH Cyclophosphamide; 4-Hydroperoxycyclofosfamide; 2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide; 2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine

> <IUPAC_NAME>
2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide

> <FORMULA>
C7H15Cl2N2O4P

> <MASS>
293.08500

> <MONOISOTOPIC_MASS>
292.01465

> <CHARGE>
0

> <SMILES>
OOC1CCOP(=O)(N1)N(CCCl)CCCl

> <INCHI>
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)

> <INCHIKEY>
VPAWVRUHMJVRHU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
531579

> <CAS_REGISTRY_NUMBER>
39800-16-3

> <REAXYS_REGISTRY_NUMBER>
531579

> <CHEMIDPLUS>
39800-16-3

> <PUBMED_CITATION>
8024619

$$$$