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4033-27-6 molecular structure
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(2R)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

ChemBase ID: 1781
Molecular Formular: C19H21N7O6
Molecular Mass: 443.41334
Monoisotopic Mass: 443.15533143
SMILES and InChIs

SMILES:
Nc1nc(=O)c2c(NCC(=N2)CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]1
Canonical SMILES:
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)[nH]c(nc2=O)N
InChI:
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m1/s1
InChIKey:
OZRNSSUDZOLUSN-GFCCVEGCSA-N

Cite this record

CBID:1781 http://www.chembase.cn/molecule-1781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
IUPAC Traditional name
@dihydrofolic acid
Synonyms
Dihydrofolic Acid
CAS Number
4033-27-6
PubChem SID
160965237
46508318
PubChem CID
16219270

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.3853462  H Acceptors 12 
H Donor LogD (pH = 5.5) -5.039973 
LogD (pH = 7.4) -8.1166935  Log P -1.8149132 
Molar Refractivity 120.9914 cm3 Polarizability 40.931744 Å3
Polar Surface Area 207.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -0.93  LOG S -3.5 
Solubility (Water) 1.41e-01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02015 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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