ChemDB: Chemical Search
Download
Chemical ID: 6914095
Chemical ID:
6914095
Name [?]:
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]aminopentanedioic acid
SMILES [?]:
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N
InChi [?]:
InChI=1/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,12,20,22,6,3,21,10,13,25,24,7,27,16,30,32,19,23,26,9,31,29,14,15,8,28,17,18/E:(1,2)(3,4)(27,28)(31,32)/rA:32cCCCCCCCONCCCCOOCOONCCCNCCNCONCNN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;d13;s13;s10;d16;s16;s3;s19;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;s29;s24d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N7O6 |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5691 |
Area: | 692.893 |
Solvation: | -6.7532 |
Coulombic: | -138.181 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.398 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 9 |
XLogP: | -0.6 |
LogP (Chemaxon): | -1.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|