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Chemical ID: 5171121
Chemical ID:
5171121
Name [?]:
2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl-methyl-amino]benzoyl]aminopentanedioic acid
SMILES [?]:
CN(CCc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C21H24N8O5/c1-29(9-8-12-10-24-18-16(25-12)17(22)27-21(23)28-18)13-4-2-11(3-5-13)19(32)26-14(20(33)34)6-7-15(30)31/h2-5,10,14H,6-9H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
InChi Info:
AuxInfo=1/1/N:1,19,21,18,22,27,28,4,3,6,20,5,17,26,29,9,11,8,23,32,13,16,15,7,10,25,12,14,2,30,31,24,33,34/E:(2,3)(4,5)(30,31)(33,34)/rA:34cCNCCCCNCCNCNCNNNCCCCCCCONCCCCOOCOO/rB:s1;s2;s3;s4;s5;d6;s7;s8;d5s9;d9;s11;d12;d8s13;s13;s11;s2;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s26;s27;s28;d29;s29;s26;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N8O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.4023 |
Area: | 738.366 |
Solvation: | -6.05683 |
Coulombic: | -135.082 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.466 |
H-Bond Donors: | 7 |
H-Bond Acceptors: | 9 |
XLogP: | 0.14 |
LogP (Chemaxon): | -0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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