CID 16131571

5'-dctcccgggagggggggtcct-3'

Structural Information

Molecular Formula
C194H244N79O120P19
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(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C194H244N79O120P19/c1-71-36-260(192(295)251-163(71)276)120-16-74(275)95(356-120)40-336-394(298,299)376-76-18-122(255-11-5-115(196)226-187(255)290)357-96(76)41-338-396(302,303)378-78-20-124(257-13-7-117(198)228-189(257)292)361-100(78)45-342-401(312,313)382-82-24-128(262-38-73(3)165(278)253-194(262)297)363-102(82)47-343-402(314,315)384-84-26-130(264-61-215-141-153(264)231-176(202)241-166(141)279)367-106(84)51-347-406(322,323)388-88-30-134(268-65-219-145-157(268)235-180(206)245-170(145)283)371-110(88)55-351-409(328,329)391-91-33-137(271-68-222-148-160(271)238-183(209)248-173(148)286)373-112(91)57-353-411(332,333)393-93-35-139(273-70-224-150-162(273)240-185(211)250-175(150)288)374-113(93)58-354-412(334,335)392-92-34-138(272-69-223-149-161(272)239-184(210)249-174(149)287)372-111(92)56-352-410(330,331)390-90-32-136(270-67-221-147-159(270)237-182(208)247-172(147)285)370-109(90)54-350-407(324,325)387-87-29-133(267-64-218-144-156(267)234-179(205)244-169(144)282)366-105(87)50-346-403(316,317)383-83-25-129(263-60-214-140-151(201)212-59-213-152(140)263)364-103(83)48-344-404(318,319)385-86-28-132(266-63-217-143-155(266)233-178(204)243-168(143)281)368-107(86)52-348-408(326,327)389-89-31-135(269-66-220-146-158(269)236-181(207)246-171(146)284)369-108(89)53-349-405(320,321)386-85-27-131(265-62-216-142-154(265)232-177(203)242-167(142)280)365-104(85)49-345-399(308,309)380-80-22-126(259-15-9-119(200)230-191(259)294)359-98(80)43-340-397(304,305)377-77-19-123(256-12-6-116(197)227-188(256)291)358-97(77)42-339-398(306,307)379-79-21-125(258-14-8-118(199)229-190(258)293)360-99(79)44-341-400(310,311)381-81-23-127(261-37-72(2)164(277)252-193(261)296)362-101(81)46-337-395(300,301)375-75-17-121(355-94(75)39-274)254-10-4-114(195)225-186(254)289/h4-15,36-38,59-70,74-113,120-139,274-275H,16-35,39-58H2,1-3H3,(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)(H,330,331)(H,332,333)(H,334,335)(H2,195,225,289)(H2,196,226,290)(H2,197,227,291)(H2,198,228,292)(H2,199,229,293)(H2,200,230,294)(H2,201,212,213)(H,251,276,295)(H,252,277,296)(H,253,278,297)(H3,202,231,241,279)(H3,203,232,242,280)(H3,204,233,243,281)(H3,205,234,244,282)(H3,206,235,245,283)(H3,207,236,246,284)(H3,208,237,247,285)(H3,209,238,248,286)(H3,210,239,249,287)(H3,211,240,250,288)
InChIKey
KUJGHHLGXLEOKA-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6188.0435 Da
Monoisotopic Mass

-44.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6189.0508 311.5
[M+Na]+ 6211.0327 311.5
[M-H]- 6187.0362 311.5
[M+NH4]+ 6206.0773 311.5
[M+K]+ 6227.0067 311.5
[M+H-H2O]+ 6171.0408 311.5
[M+HCOO]- 6233.0417 311.5
[M+CH3COO]- 6247.0574 311.5
[M+Na-2H]- 6209.0182 311.5
[M]+ 6188.0430 311.5
[M]- 6188.0440 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.