6CX

5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine

Created: 2016-03-15
Last modified:  2017-03-29

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count5
Bond Count60
Aromatic Bond Count15
2D diagram of 6CX
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Chemical Component Summary

Name5'-{[(3S)-3-amino-3-carboxypropyl][(1H-imidazol-4-yl)methyl]amino}-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(1~{H}-imidazol-4-ylmethyl)amino]-2-azanyl-butanoic acid
FormulaC18 H25 N9 O5
Molecular Weight447.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2nc1n(cnc1c(n2)N)C4C(C(C(CN(Cc3cncn3)CCC(C(O)=O)N)O4)O)O
SMILESCACTVS3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4c[nH]cn4)C(O)=O
SMILESOpenEye OEToolkits2.0.4c1c(nc[nH]1)CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4c[nH]cn4)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 c1c(nc[nH]1)CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03 InChI=1S/C18H25N9O5/c19-10(18(30)31)1-2-26(4-9-3-21-6-22-9)5-11-13(28)14(29)17(32-11)27-8-25-12-15(20)23-7-24-16(12)27/h3,6-8,10-11,13-14,17,28-29H,1-2,4-5,19H2,(H,21,22)(H,30,31)(H2,20,23,24)/t10-,11+,13+,14+,17+/m0/s1
InChIKeyInChI1.03 PWEFHAQFFKNLPL-YRGUDCOPSA-N

Related Resource References

Resource NameReference
PubChem 124222721