CID 16130373

Rm-20 oligonucleotide group

Structural Information

Molecular Formula
C193H243N80O114P19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C193H243N80O114P19/c1-76-37-261(192(290)252-173(76)276)133-26-87(377-396(308,309)333-44-103-82(21-128(354-103)256-12-5-120(196)237-187(256)285)371-390(296,297)332-43-102-84(23-130(353-102)258-14-7-122(198)239-189(258)287)374-393(302,303)342-52-111-92(31-138(362-111)267-69-228-149-160(205)216-63-222-166(149)267)382-404(324,325)347-57-116-97(36-144(367-116)273-75-234-155-172(273)246-184(211)251-179(155)282)387-406(328,329)348-58-117-96(35-143(368-117)272-74-233-154-171(272)245-183(210)250-178(154)281)384-398(312,313)335-42-101-80(19-126(352-101)254-10-3-118(194)235-185(254)283)370-388(292,293)330-40-99-78(275)17-125(350-99)263-65-224-145-156(201)212-59-218-162(145)263)107(358-133)48-338-391(298,299)372-83-22-129(257-13-6-121(197)238-188(257)286)356-105(83)46-336-399(314,315)385-94-33-141(270-72-231-152-169(270)243-181(208)248-176(152)279)365-114(94)55-345-403(322,323)381-91-30-137(266-68-227-148-159(204)215-62-221-165(148)266)363-112(91)53-343-395(306,307)376-86-25-132(260-16-9-124(200)241-191(260)289)357-106(86)47-337-400(316,317)386-95-34-142(271-73-232-153-170(271)244-182(209)249-177(153)280)366-115(95)56-346-405(326,327)383-93-32-139(268-70-229-150-161(206)217-64-223-167(150)268)364-113(93)54-344-402(320,321)380-90-29-136(265-67-226-147-158(203)214-61-220-164(147)265)361-110(90)51-341-394(304,305)375-85-24-131(259-15-8-123(199)240-190(259)288)355-104(85)45-334-397(310,311)378-88-27-134(262-38-77(2)174(277)253-193(262)291)359-108(88)49-339-401(318,319)379-89-28-135(264-66-225-146-157(202)213-60-219-163(146)264)360-109(89)50-340-392(300,301)373-81-20-127(255-11-4-119(195)236-186(255)284)351-100(81)41-331-389(294,295)369-79-18-140(349-98(79)39-274)269-71-230-151-168(269)242-180(207)247-175(151)278/h3-16,37-38,59-75,78-117,125-144,274-275H,17-36,39-58H2,1-2H3,(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H2,194,235,283)(H2,195,236,284)(H2,196,237,285)(H2,197,238,286)(H2,198,239,287)(H2,199,240,288)(H2,200,241,289)(H2,201,212,218)(H2,202,213,219)(H2,203,214,220)(H2,204,215,221)(H2,205,216,222)(H2,206,217,223)(H,252,276,290)(H,253,277,291)(H3,207,242,247,278)(H3,208,243,248,279)(H3,209,244,249,280)(H3,210,245,250,281)(H3,211,246,251,282)
InChIKey
MFMIWTOXXFNYGM-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6093.0693 Da
Monoisotopic Mass

-40.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6094.0766 311.5
[M+Na]+ 6116.0585 311.5
[M-H]- 6092.0620 311.5
[M+NH4]+ 6111.1031 311.5
[M+K]+ 6132.0325 311.5
[M+H-H2O]+ 6076.0666 311.5
[M+HCOO]- 6138.0675 311.5
[M+CH3COO]- 6152.0832 311.5
[M+Na-2H]- 6114.0440 311.5
[M]+ 6093.0688 311.5
[M]- 6093.0698 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.