OS6

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol

Created: 2018-07-03
Last modified:  2019-03-20

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count66
Aromatic Bond Count15
2D diagram of OS6
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Chemical Component Summary

Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[3-(1-butyl-1,2,3-triazol-4-yl)propylsulfanylmethyl]pyrrolidin-3-ol
FormulaC21 H32 N8 O S
Molecular Weight444.597
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC1C(CN(C1)Cc3c2ncnc(N)c2nc3)CSCCCc4cn(nn4)CCCC
SMILESCACTVS3.385CCCCn1cc(CCCSC[CH]2CN(C[CH]2O)Cc3c[nH]c4c(N)ncnc34)nn1
SMILESOpenEye OEToolkits2.0.6CCCCn1cc(nn1)CCCSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
Canonical SMILESCACTVS3.385 CCCCn1cc(CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c(N)ncnc34)nn1
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCn1cc(nn1)CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
InChIInChI1.03 InChI=1S/C21H32N8OS/c1-2-3-6-29-11-17(26-27-29)5-4-7-31-13-16-10-28(12-18(16)30)9-15-8-23-20-19(15)24-14-25-21(20)22/h8,11,14,16,18,23,30H,2-7,9-10,12-13H2,1H3,(H2,22,24,25)/t16-,18+/m1/s1
InChIKeyInChI1.03 RDPUFRZNTDIFPO-AEFFLSMTSA-N

Related Resource References

Resource NameReference
PubChem 137551969