Home > Compound List > Compound details
88859-04-5 molecular structure
click picture or here to close

2-{[(4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonic acid

ChemBase ID: 128167
Molecular Formular: C9H19Cl2N2O5PS2
Molecular Mass: 401.267321
Monoisotopic Mass: 399.98500571
SMILES and InChIs

SMILES:
O=P1(N[C@@H](CCO1)SCCS(=O)(=O)O)N(CCCl)CCCl
Canonical SMILES:
ClCCN(P1(=O)OCC[C@H](N1)SCCS(=O)(=O)O)CCCl
InChI:
InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19?/m1/s1
InChIKey:
PBUUPFTVAPUWDE-HSLMEMBISA-N

Cite this record

CBID:128167 http://www.chembase.cn/molecule-128167.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonic acid
IUPAC Traditional name
mafosfamide
Synonyms
2-{[2-[bis(2-chloroethyl)amino]-2-oxo-1-oxa-3-aza-2λ5-phosphacyclohex-4-yl}sulfanyl]ethanesulfonic acid
Mafosfamide
CAS Number
88859-04-5
PubChem SID
162222481
PubChem CID
5362269
104746
Chemspider ID
16736958
MeSH Name
Mafosfamide
Wikipedia Title
Mafosfamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.90017563  H Acceptors
H Donor LogD (pH = 5.5) -2.3189166 
LogD (pH = 7.4) -2.3190322  Log P -0.8349709 
Molar Refractivity 84.8553 cm3 Polarizability 34.935963 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle