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3432-99-3 molecular structure
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(2S)-2-[(4-{3-amino-1-oxo-1H,4H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioic acid

ChemBase ID: 125466
Molecular Formular: C20H23N7O6
Molecular Mass: 457.43992
Monoisotopic Mass: 457.17098149
SMILES and InChIs

SMILES:
O=C(O)[C@@H](NC(=O)c1ccc(cc1)N1CC2N(c3c(=O)nc(N)[nH]c3NC2)C1)CCC(=O)O
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1)c1c(NC2)[nH]c(nc1=O)N
InChI:
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1
InChIKey:
QYNUQALWYRSVHF-ABLWVSNPSA-N

Cite this record

CBID:125466 http://www.chembase.cn/molecule-125466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(4-{3-amino-1-oxo-1H,4H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioic acid
IUPAC Traditional name
5,10-methylenetetrahydrofolate
Synonyms
5,10-CH2-THF
MTHF
5,10-Methylenetetrahydrofolate
CAS Number
3432-99-3
PubChem SID
162219816
PubChem CID
108194
CHEBI ID
20502
CHEMBL
117348
Chemspider ID
97272
MeSH Name
5,10-methylenetetrahydrofolate
Wikipedia Title
5,10-Methylenetetrahydrofolate

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3256633  H Acceptors 12 
H Donor LogD (pH = 5.5) -4.9769325 
LogD (pH = 7.4) -7.5272985  Log P -1.5775161 
Molar Refractivity 123.7566 cm3 Polarizability 42.452656 Å3
Polar Surface Area 189.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

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