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Chemical ID: 3967444
Chemical ID:
3967444
Name [?]:
2-[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]aminopentanedioic acid
SMILES [?]:
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
InChi Info:
AuxInfo=1/1/N:1,18,20,17,21,26,27,5,3,19,4,16,25,28,8,10,7,22,31,12,15,14,6,9,24,11,13,2,29,30,23,32,33/E:(2,3)(4,5)(29,30)(32,33)/rA:33cCNCCCNCCNCNCNNNCCCCCCCONCCCCOOCOO/rB:s1;s2;s3;s4;d5;s6;s7;d4s8;d8;s10;d11;d7s12;s12;s10;s2;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s25;s26;s27;d28;s28;s25;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N8O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3852 |
Area: | 700.583 |
Solvation: | -6.12942 |
Coulombic: | -135.211 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.44 |
H-Bond Donors: | 7 |
H-Bond Acceptors: | 9 |
XLogP: | -0.02 |
LogP (Chemaxon): | -0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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