General Information of the Compound
| Compound ID |
CP0075932
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| Compound Name |
(S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl)-amino]-methyl}-benzoylamino)-pentanedioic acid
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| Structure |
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| Formula |
C20H22N6O6
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| Molecular Weight |
442.432
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| Canonical SMILES |
Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
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| InChI |
InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
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| InChIKey |
KJKYBYBHOJCFEZ-ZDUSSCGKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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