pteropterin monohydrate (Q27280558)

UNII-I84IL5874L (English)

14 October 2016

chemical formula

C₂₉H₃₅N₉O₁₃

1 reference

UNII-I84IL5874L (English)

14 October 2016

canonical SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.O

1 reference

UNII-I84IL5874L (English)

14 October 2016

isomeric SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.O

1 reference

UNII-I84IL5874L (English)

InChI=1S/C29H33N9O12.H2O/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42;/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44);1H2/t16-,17-,18-;/m0./s1

14 October 2016

Identifiers

InChI

1 reference

UNII-I84IL5874L (English)

14 October 2016

1 reference

Global Substance Registration System

UNII-I84IL5874L (English)

14 October 2016

1 reference

UNII

I84IL5874L

pteropterin monohydrate (English)

14 October 2016

1 reference

N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid hydrate (1:1) (English)

14 October 2016

1 reference

UNII-I84IL5874L (English)

matched by identifier from

14 October 2016

135565782

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTox substance ID

DTXSID10210658

2 references

stated in

matched by identifier from

DSSTOX compound identifier

0 references

2 references

Global Substance Registration System

UNII

I84IL5874L

pteropterin monohydrate (English)

matched by identifier from

14 October 2016