CID 16134038

Gcgaaagcaggtagatat

Structural Information

Molecular Formula
C198H245N84O116P20
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[P+](=O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)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=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C198H244N84O116P20/c1-75-29-265(195(296)259-177(75)284)121-9-79(283)99(360-121)34-341-400(302,303)383-83-12-124(266-30-76(2)178(285)260-196(266)297)364-103(83)37-344-408(318,319)386-86-16-128(270-62-232-142-156(202)216-54-224-164(142)270)368-107(86)41-349-404(310,311)384-84-13-125(267-31-77(3)179(286)261-197(267)298)365-104(84)38-345-409(320,321)387-87-17-129(271-63-233-143-157(203)217-55-225-165(143)271)372-111(87)45-353-417(336,337)397-97-27-139(281-73-243-153-175(281)251-191(213)257-185(153)292)377-116(97)50-357-414(330,331)391-89-19-131(273-65-235-145-159(205)219-57-227-167(145)273)369-108(89)42-350-405(312,313)385-85-14-126(268-32-78(4)180(287)262-198(268)299)366-105(85)39-346-410(322,323)395-95-25-137(279-71-241-151-173(279)249-189(211)255-183(151)290)379-118(95)52-359-418(338,339)398-98-28-140(282-74-244-154-176(282)252-192(214)258-186(154)293)378-117(98)51-358-413(328,329)390-88-18-130(272-64-234-144-158(204)218-56-226-166(144)272)367-106(88)40-348-402(306,307)381-81-10-122(263-7-5-119(199)245-193(263)294)362-101(81)35-343-407(316,317)394-94-24-136(278-70-240-150-172(278)248-188(210)254-182(150)289)376-115(94)49-356-415(332,333)392-92-22-134(276-68-238-148-162(208)222-60-230-170(148)276)371-110(92)44-352-411(324,325)388-90-20-132(274-66-236-146-160(206)220-58-228-168(146)274)370-109(90)43-351-412(326,327)389-91-21-133(275-67-237-147-161(207)221-59-229-169(147)275)373-112(91)46-354-416(334,335)396-96-26-138(280-72-242-152-174(280)250-190(212)256-184(152)291)375-114(96)48-355-403(308,309)382-82-11-123(264-8-6-120(200)246-194(264)295)363-102(82)36-342-406(314,315)393-93-23-135(277-69-239-149-171(277)247-187(209)253-181(149)288)374-113(93)47-347-401(304,305)380-80-15-127(361-100(80)33-340-399(300)301)269-61-231-141-155(201)215-53-223-163(141)269/h5-8,29-32,53-74,79-118,121-140,283H,9-28,33-52H2,1-4H3,(H61-,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339)/p+1
InChIKey
AVILMSURQYMDHQ-UHFFFAOYSA-O
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[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-[[5-(6-aminopurin-9-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-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]oxy-5-(6-aminopurin-9-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6274.0605 Da
Monoisotopic Mass

-38.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6275.0678 311.5
[M+Na]+ 6297.0497 311.5
[M-H]- 6273.0532 311.5
[M+NH4]+ 6292.0943 311.5
[M+K]+ 6313.0237 311.5
[M+H-H2O]+ 6257.0578 311.5
[M+HCOO]- 6319.0587 311.5
[M+CH3COO]- 6333.0744 311.5
[M+Na-2H]- 6295.0352 311.5
[M]+ 6274.0600 311.5
[M]- 6274.0610 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.