Home > Compound List > Compound details
432545-60-3 molecular structure
click picture or here to close

1,5-dimethyl 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](2H3)methylamino}phenyl)formamido]pentanedioate

ChemBase ID: 172862
Molecular Formular: C22H26N8O5
Molecular Mass: 482.49244
Monoisotopic Mass: 482.20261597
SMILES and InChIs

SMILES:
c1c(ccc(c1)N(Cc1nc2c(nc1)nc(nc2N)N)C)C(=O)NC(CCC(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)C(NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)CCC(=O)OC
InChI:
InChI=1S/C22H26N8O5/c1-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-6-4-12(5-7-14)20(32)27-15(21(33)35-3)8-9-16(31)34-2/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,32)(H4,23,24,25,28,29)
InChIKey:
DIQFVFAFHNQUTG-UHFFFAOYSA-N

Cite this record

CBID:172862 http://www.chembase.cn/molecule-172862.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](2H3)methylamino}phenyl)formamido]pentanedioate
IUPAC Traditional name
1,5-dimethyl 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](2H3)methylamino}phenyl)formamido]pentanedioate
Synonyms
N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic Acid-d3 Dimethyl Ester
Dimethyl Methotrexate-d3
Methotrexate-d3 Dimethyl Ester
CAS Number
432545-60-3
PubChem SID
164228772
PubChem CID
13243156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M260687 external link Add to cart
PubChem 13243156 external link
Data Source Data ID Price
TRC
M260687 external link Add to cart Please log in.
Data Source Data ID
PubChem 13243156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.48573  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.28956565 
LogD (pH = 7.4) 0.28965327  Log P 0.2896544 
Molar Refractivity 128.749 cm3 Polarizability 47.658245 Å3
Polar Surface Area 188.54 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

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