CID 16131577

5'-dagggggggtcctggaggctg-3'

Structural Information

Molecular Formula
C197H244N85O119P19
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(OC1CO)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)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)O
InChI
InChI=1S/C197H244N85O119P19/c1-69-30-266(195(303)260-165(69)285)119-15-77(387-402(306,307)344-34-93-72(284)10-115(364-93)271-57-221-137-153(271)236-180(203)248-168(137)288)97(368-119)38-349-405(312,313)386-76-14-118(265-9-6-114(200)235-194(265)302)367-96(76)37-348-409(320,321)391-82-20-125(273-59-223-139-155(273)238-182(205)250-170(139)290)375-104(82)45-356-415(332,333)396-86-24-129(277-63-227-143-159(277)242-186(209)254-174(143)294)374-103(86)44-354-411(324,325)390-80-18-123(270-56-220-136-150(202)216-54-218-152(136)270)371-100(80)41-352-412(326,327)394-85-23-128(276-62-226-142-158(276)241-185(208)253-173(142)293)377-106(85)47-358-414(330,331)395-84-22-127(275-61-225-141-157(275)240-184(207)252-172(141)292)373-102(84)43-353-408(318,319)389-79-17-121(268-32-71(3)167(287)262-197(268)305)369-98(79)39-350-406(314,315)385-75-13-117(264-8-5-113(199)234-193(264)301)365-94(75)35-346-404(310,311)384-74-12-116(263-7-4-112(198)233-192(263)300)366-95(74)36-347-407(316,317)388-78-16-120(267-31-70(2)166(286)261-196(267)304)370-99(78)40-351-410(322,323)392-83-21-126(274-60-224-140-156(274)239-183(206)251-171(140)291)376-105(83)46-357-416(334,335)397-88-26-131(279-65-229-145-161(279)244-188(211)256-176(145)296)379-108(88)49-360-418(338,339)399-90-28-133(281-67-231-147-163(281)246-190(213)258-178(147)298)381-110(90)51-362-420(342,343)401-91-29-134(282-68-232-148-164(282)247-191(214)259-179(148)299)382-111(91)52-361-419(340,341)400-89-27-132(280-66-230-146-162(280)245-189(212)257-177(146)297)380-109(89)50-359-417(336,337)398-87-25-130(278-64-228-144-160(278)243-187(210)255-175(144)295)378-107(87)48-355-413(328,329)393-81-19-124(272-58-222-138-154(272)237-181(204)249-169(138)289)372-101(81)42-345-403(308,309)383-73-11-122(363-92(73)33-283)269-55-219-135-149(201)215-53-217-151(135)269/h4-9,30-32,53-68,72-111,115-134,283-284H,10-29,33-52H2,1-3H3,(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)(H,342,343)(H2,198,233,300)(H2,199,234,301)(H2,200,235,302)(H2,201,215,217)(H2,202,216,218)(H,260,285,303)(H,261,286,304)(H,262,287,305)(H3,203,236,248,288)(H3,204,237,249,289)(H3,205,238,250,290)(H3,206,239,251,291)(H3,207,240,252,292)(H3,208,241,253,293)(H3,209,242,254,294)(H3,210,243,255,295)(H3,211,244,256,296)(H3,212,245,257,297)(H3,213,246,258,298)(H3,214,247,259,299)
InChIKey
RAONDKYMKDMZLD-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6292.067 Da
Monoisotopic Mass

-43.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6293.0743 311.5
[M+Na]+ 6315.0562 311.5
[M-H]- 6291.0597 311.5
[M+NH4]+ 6310.1008 311.5
[M+K]+ 6331.0302 311.5
[M+H-H2O]+ 6275.0643 311.5
[M+HCOO]- 6337.0652 311.5
[M+CH3COO]- 6351.0809 311.5
[M+Na-2H]- 6313.0417 311.5
[M]+ 6292.0665 311.5
[M]- 6292.0675 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.