CID 16131576

5'-dgggggggtcctggaggctgc-3'

Structural Information

Molecular Formula
C196H244N83O120P19
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(OC1CO)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)N1C=C(C(=O)NC1=O)C)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=CC(=NC1=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)O
InChI
InChI=1S/C196H244N83O120P19/c1-69-32-264(194(301)257-163(69)282)120-17-77(99(368-120)42-349-409(322,323)391-84-24-128(272-61-221-141-155(272)237-182(206)249-170(141)289)375-106(84)49-356-415(334,335)396-89-29-133(277-66-226-146-160(277)242-187(211)254-175(146)294)378-109(89)52-359-417(338,339)398-91-31-135(279-68-228-148-162(279)244-189(213)256-177(148)296)380-111(91)54-360-418(340,341)399-90-30-134(278-67-227-147-161(278)243-188(212)255-176(147)295)379-110(90)53-358-416(336,337)397-88-28-132(276-65-225-145-159(276)241-186(210)253-174(145)293)377-108(88)51-354-412(328,329)392-82-22-126(270-59-219-139-153(270)235-180(204)247-168(139)287)370-101(82)44-343-401(306,307)381-73-13-124(361-92(73)35-280)268-57-217-137-151(268)233-178(202)245-166(137)285)385-405(314,315)345-38-95-74(14-117(364-95)261-9-5-113(198)230-191(261)298)382-402(308,309)344-37-94-75(15-118(363-94)262-10-6-114(199)231-192(262)299)383-403(310,311)347-41-98-79(19-122(367-98)266-34-71(3)165(284)259-196(266)303)387-407(318,319)352-46-103-85(25-129(372-103)273-62-222-142-156(273)238-183(207)250-171(142)290)394-413(330,331)357-50-107-86(26-130(376-107)274-63-223-143-157(274)239-184(208)251-172(143)291)393-411(326,327)350-43-100-80(20-123(369-100)267-56-216-136-149(201)214-55-215-150(136)267)389-410(324,325)353-47-104-87(27-131(373-104)275-64-224-144-158(275)240-185(209)252-173(144)292)395-414(332,333)355-48-105-83(23-127(374-105)271-60-220-140-154(271)236-181(205)248-169(140)288)390-408(320,321)346-39-96-76(16-119(365-96)263-11-7-115(200)232-193(263)300)384-404(312,313)348-40-97-78(18-121(366-97)265-33-70(2)164(283)258-195(265)302)386-406(316,317)351-45-102-81(21-125(371-102)269-58-218-138-152(269)234-179(203)246-167(138)286)388-400(304,305)342-36-93-72(281)12-116(362-93)260-8-4-112(197)229-190(260)297/h4-11,32-34,55-68,72-111,116-135,280-281H,12-31,35-54H2,1-3H3,(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)(H,336,337)(H,338,339)(H,340,341)(H2,197,229,297)(H2,198,230,298)(H2,199,231,299)(H2,200,232,300)(H2,201,214,215)(H,257,282,301)(H,258,283,302)(H,259,284,303)(H3,202,233,245,285)(H3,203,234,246,286)(H3,204,235,247,287)(H3,205,236,248,288)(H3,206,237,249,289)(H3,207,238,250,290)(H3,208,239,251,291)(H3,209,240,252,292)(H3,210,241,253,293)(H3,211,242,254,294)(H3,212,243,255,295)(H3,213,244,256,296)
InChIKey
DNHJRRNDCWHIHP-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[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-[[[2-[[[2-[[[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-(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-(hydroxymethyl)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-(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-(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]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6268.0557 Da
Monoisotopic Mass

-44.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6269.0630 311.5
[M+Na]+ 6291.0449 311.5
[M-H]- 6267.0484 311.5
[M+NH4]+ 6286.0895 311.5
[M+K]+ 6307.0189 311.5
[M+H-H2O]+ 6251.0530 311.5
[M+HCOO]- 6313.0539 311.5
[M+CH3COO]- 6327.0696 311.5
[M+Na-2H]- 6289.0304 311.5
[M]+ 6268.0552 311.5
[M]- 6268.0562 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.