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Chemical ID: 4944445
Chemical ID:
4944445
Name [?]:
2-[4-[1-[(2,4-diaminopteridin-6-yl)methyl]propyl]benzoyl]aminopentanedioic acid
SMILES [?]:
CCC(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,18,22,19,21,27,28,4,6,3,17,20,5,26,29,9,11,8,23,32,13,16,15,7,10,25,12,14,30,31,24,33,34/E:(3,4)(5,6)(30,31)(33,34)/rA:34cCCCCCCNCCNCNCNNNCCCCCCCONCCCCOOCOO/rB:s1;s2;s3;s4;s5;d6;s7;s8;d5s9;d9;s11;d12;d8s13;s13;s11;s3;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s26;s27;s28;d29;s29;s26;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N7O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.6367 |
Area: | 732.764 |
Solvation: | -5.68246 |
Coulombic: | -130.256 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.478 |
H-Bond Donors: | 7 |
H-Bond Acceptors: | 8 |
XLogP: | 1.06 |
LogP (Chemaxon): | 0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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