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Chemical ID: 7232780
Chemical ID:
7232780
Name [?]:
4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]-2-azaniumyl-butanoate
SMILES [?]:
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)[O-])[NH3+])O)O)N
InChi [?]:
InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)
InChi Info:
AuxInfo=1/1/N:18,17,15,1,8,19,13,4,12,11,3,5,10,20,23,26,2,6,9,7,24,25,21,22,14,16/E:(23,24)/rA:26cCNCCCNNCNCCCCOCSCCCCOO-N+OON/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s7;s10;s11;s12;s10s13;s13;s15;s16;s17;s18;s19;d20;s20;s19;s12;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N6O5S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -27.1795 |
Area: | 595.647 |
Solvation: | -42.0707 |
Coulombic: | -86.6563 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | -1.58 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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