KXW

(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-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid

Created: 2019-07-04
Last modified:  2020-03-04

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count5
Bond Count70
Aromatic Bond Count16
2D diagram of KXW
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Chemical Component Summary

Name(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-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
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-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
FormulaC22 H31 N9 O5
Molecular Weight501.539
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1ccnc(c1)NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 N[C@@H](CCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccnc(c1)NCCCN(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/C22H31N9O5/c23-13(22(34)35)5-9-30(8-3-7-26-15-4-1-2-6-25-15)10-14-17(32)18(33)21(36-14)31-12-29-16-19(24)27-11-28-20(16)31/h1-2,4,6,11-14,17-18,21,32-33H,3,5,7-10,23H2,(H,25,26)(H,34,35)(H2,24,27,28)/t13-,14+,17+,18+,21+/m0/s1
InChIKeyInChI1.03 BVWHRNNLXISVCS-YWYKXHLWSA-N

Related Resource References

Resource NameReference
PubChem 145994369