6CZ

5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine

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

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count5
Bond Count63
Aromatic Bond Count10
2D diagram of 6CZ
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Chemical Component Summary

Name5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)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-ethoxy-2,3-bis(oxidanylidene)propyl]amino]-2-azanyl-butanoic acid
FormulaC19 H27 N7 O8
Molecular Weight481.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n3c(c1c(n(cn1)C2OC(CN(CCC(C(=O)O)N)CC(C(=O)OCC)=O)C(C2O)O)nc3)N
SMILESCACTVS3.385CCOC(=O)C(=O)CN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits2.0.4CCOC(=O)C(=O)CN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.385 CCOC(=O)C(=O)CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits2.0.4 CCOC(=O)C(=O)CN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.03 InChI=1S/C19H27N7O8/c1-2-33-19(32)10(27)5-25(4-3-9(20)18(30)31)6-11-13(28)14(29)17(34-11)26-8-24-12-15(21)22-7-23-16(12)26/h7-9,11,13-14,17,28-29H,2-6,20H2,1H3,(H,30,31)(H2,21,22,23)/t9-,11+,13+,14+,17+/m0/s1
InChIKeyInChI1.03 IYHWPVZKSOPQIK-JHTGIODLSA-N

Related Resource References

Resource NameReference
PubChem 124220674