CID 16197353

Tac tac tta ctg ctt tga ta

Structural Information

Molecular Formula
C196H251N65O125P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)OCC6C(CC(O6)N7C=CC(=NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=C(C(=O)NC9=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C196H251N65O125P20/c1-79-38-246(188(278)233-171(79)263)137-23-93(109(353-137)48-328-387(287,288)289)372-393(300,301)342-61-122-102(32-146(362-122)256-73-219-153-160(202)209-68-214-165(153)256)381-401(316,317)330-49-110-90(20-134(349-110)243-15-11-129(198)226-185(243)275)369-391(296,297)336-56-117-98(28-142(357-117)251-43-84(6)176(268)238-193(251)283)377-397(308,309)343-62-123-103(33-147(363-123)257-74-220-154-161(203)210-69-215-166(154)257)382-402(318,319)331-50-111-89(19-133(350-111)242-14-10-128(197)225-184(242)274)368-389(292,293)334-54-115-96(26-140(355-115)249-41-82(4)174(266)236-191(249)281)375-395(304,305)339-59-120-100(30-144(360-120)253-45-86(8)178(270)240-195(253)285)378-398(310,311)344-63-124-104(34-148(364-124)258-75-221-155-162(204)211-70-216-167(155)258)383-403(320,321)332-51-112-91(21-135(351-112)244-16-12-130(199)227-186(244)276)370-392(298,299)337-57-118-99(29-143(358-118)252-44-85(7)177(269)239-194(252)284)379-399(312,313)346-65-126-106(36-150(366-126)260-77-223-157-169(260)229-182(206)231-180(157)272)385-404(322,323)333-52-113-92(22-136(352-113)245-17-13-131(200)228-187(245)277)371-390(294,295)335-55-116-95(25-139(356-116)248-40-81(3)173(265)235-190(248)280)374-394(302,303)338-58-119-97(27-141(359-119)250-42-83(5)175(267)237-192(250)282)376-396(306,307)340-60-121-101(31-145(361-121)254-46-87(9)179(271)241-196(254)286)380-400(314,315)347-66-127-107(37-151(367-127)261-78-224-158-170(261)230-183(207)232-181(158)273)386-406(326,327)345-64-125-105(35-149(365-125)259-76-222-156-163(205)212-71-217-168(156)259)384-405(324,325)341-53-114-94(24-138(354-114)247-39-80(2)172(264)234-189(247)279)373-388(290,291)329-47-108-88(262)18-132(348-108)255-72-218-152-159(201)208-67-213-164(152)255/h10-17,38-46,67-78,88-127,132-151,262H,18-37,47-66H2,1-9H3,(H,290,291)(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)(H2,197,225,274)(H2,198,226,275)(H2,199,227,276)(H2,200,228,277)(H2,201,208,213)(H2,202,209,214)(H2,203,210,215)(H2,204,211,216)(H2,205,212,217)(H,233,263,278)(H,234,264,279)(H,235,265,280)(H,236,266,281)(H,237,267,282)(H,238,268,283)(H,239,269,284)(H,240,270,285)(H,241,271,286)(H2,287,288,289)(H3,206,229,231,272)(H3,207,230,232,273)
InChIKey
LRJJIAQMWOKJSI-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-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-(5-methyl-2,4-dioxopyrimidin-1-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6134.0034 Da
Monoisotopic Mass

-37.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6135.0107 311.5
[M+Na]+ 6156.9926 311.5
[M-H]- 6132.9961 311.5
[M+NH4]+ 6152.0372 311.5
[M+K]+ 6172.9666 311.5
[M+H-H2O]+ 6117.0007 311.5
[M+HCOO]- 6179.0016 311.5
[M+CH3COO]- 6193.0173 311.5
[M+Na-2H]- 6154.9781 311.5
[M]+ 6134.0029 311.5
[M]- 6134.0039 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.