K2H

(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol

Created: 2019-04-16
Last modified:  2020-02-19

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count4
Bond Count58
Aromatic Bond Count20
2D diagram of K2H
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Chemical Component Summary

Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
FormulaC19 H21 N11 O3
Molecular Weight451.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
SMILESOpenEye OEToolkits2.0.7CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILESCACTVS3.385 CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
Canonical SMILESOpenEye OEToolkits2.0.7 CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChIInChI1.03 InChI=1S/C19H21N11O3/c1-29(4-2-3-10-27-11-15(20)22-6-24-17(11)28-10)5-9-13(31)14(32)19(33-9)30-8-26-12-16(21)23-7-25-18(12)30/h6-9,13-14,19,31-32H,4-5H2,1H3,(H2,21,23,25)(H3,20,22,24,27,28)/t9-,13-,14-,19-/m1/s1
InChIKeyInChI1.03 MNFDLXSVTTXDGC-NBKUUXFISA-N

Related Resource References

Resource NameReference
PubChem 145925585