6D0

5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine

Created: 2016-03-16
Last modified:  2017-03-15

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count5
Bond Count57
Aromatic Bond Count10
2D diagram of 6D0
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Chemical Component Summary

Name5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)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-(3-bromanyl-2-oxidanylidene-propyl)amino]-2-azanyl-butanoic acid
FormulaC17 H24 Br N7 O6
Molecular Weight502.32
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CCN(CC(CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N
SMILESCACTVS3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
SMILESOpenEye OEToolkits2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CC(=O)CBr)O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.4 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CC(=O)CBr)O)O)N
InChIInChI1.03 InChI=1S/C17H24BrN7O6/c18-3-8(26)4-24(2-1-9(19)17(29)30)5-10-12(27)13(28)16(31-10)25-7-23-11-14(20)21-6-22-15(11)25/h6-7,9-10,12-13,16,27-28H,1-5,19H2,(H,29,30)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1
InChIKeyInChI1.03 DHRFKRQEQCVPMB-UOYPZJKHSA-N

Related Resource References

Resource NameReference
PubChem 124220673