Marvin  01121216562D          

 15 15  0  0  0  0            999 V2000
   10.4728   -5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1872   -6.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9018   -6.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1872   -5.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161   -5.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3306   -5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161   -4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0451   -5.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7596   -5.6437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3306   -3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3306   -3.1687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9018   -5.6437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9018   -4.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1872   -7.7061    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
M  END
> <ID>
CHEBI:1864

> <NAME>
4-hydroxycyclophosphamide

> <DEFINITION>
A phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen.

> <STAR>
3

> <SYNONYM>
Tetrahydro-2-(bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorin-4-ol 2-oxide; 4-Hydroxycyclophosphamide

> <IUPAC_NAME>
2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol 2-oxide

> <FORMULA>
C7H15Cl2N2O3P

> <MASS>
277.08500

> <MONOISOTOPIC_MASS>
276.01973

> <CHARGE>
0

> <SMILES>
OC1CCOP(=O)(N1)N(CCCl)CCCl

> <INCHI>
InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

> <INCHIKEY>
RANONBLIHMVXAJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
40277-05-2

> <REAXYS_REGISTRY_NUMBER>
526395

> <CHEMIDPLUS>
40277-05-2

> <KEGG_COMPOUND_ACCESSION>
C07643

> <WIKIPEDIA_ACCESSION>
4-Hydroxycyclophosphamide

$$$$