CID 16134035

Ggaaaccaacggaaataa

Structural Information

Molecular Formula
C197H242N91O111P20
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(OC1CO[P+](=O)O)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=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=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=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C197H241N91O111P20/c1-75-28-272(197(300)268-181(75)290)123-12-81(385-406(313,314)349-37-104-87(19-129(369-104)278-64-242-144-160(206)222-54-232-170(144)278)391-410(321,322)350-35-102-82(14-124(367-102)273-59-237-139-155(201)217-49-227-165(139)273)386-401(303,304)342-30-96-76(289)8-119(361-96)283-69-247-149-175(283)256-188(211)262-182(149)291)101(366-123)34-346-409(319,320)389-85-17-127(276-62-240-142-158(204)220-52-230-168(142)276)372-107(85)40-353-413(327,328)393-89-21-131(280-66-244-146-162(208)224-56-234-172(146)280)374-109(89)42-355-415(331,332)395-91-23-133(282-68-246-148-164(210)226-58-236-174(148)282)376-111(91)44-357-417(335,336)397-95-27-138(288-74-252-154-180(288)261-193(216)267-187(154)296)380-115(95)48-360-419(339,340)399-93-25-136(286-72-250-152-178(286)259-191(214)265-185(152)294)378-113(93)46-358-405(311,312)384-80-11-122(271-7-4-118(200)255-196(271)299)365-100(80)33-345-408(317,318)388-84-16-126(275-61-239-141-157(203)219-51-229-167(141)275)370-105(84)38-351-411(323,324)390-86-18-128(277-63-241-143-159(205)221-53-231-169(143)277)368-103(86)36-348-404(309,310)383-79-10-121(270-6-3-117(199)254-195(270)298)363-98(79)31-343-403(307,308)382-78-9-120(269-5-2-116(198)253-194(269)297)364-99(78)32-344-407(315,316)387-83-15-125(274-60-238-140-156(202)218-50-228-166(140)274)371-106(83)39-352-412(325,326)392-88-20-130(279-65-243-145-161(207)223-55-233-171(145)279)373-108(88)41-354-414(329,330)394-90-22-132(281-67-245-147-163(209)225-57-235-173(147)281)375-110(90)43-356-416(333,334)396-94-26-137(287-73-251-153-179(287)260-192(215)266-186(153)295)379-114(94)47-359-418(337,338)398-92-24-135(285-71-249-151-177(285)258-190(213)264-184(151)293)377-112(92)45-347-402(305,306)381-77-13-134(362-97(77)29-341-400(301)302)284-70-248-150-176(284)257-189(212)263-183(150)292/h2-7,28,49-74,76-115,119-138,289H,8-27,29-48H2,1H3,(H64-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340)/p+1
InChIKey
BRMMCPZNODSWAX-UHFFFAOYSA-O
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-[[3-[[3-[[3-[[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-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-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-(5-methyl-2,4-dioxopyrimidin-1-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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-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]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-(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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6277.084 Da
Monoisotopic Mass

-38.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6278.0913 311.5
[M+Na]+ 6300.0732 311.5
[M-H]- 6276.0767 311.5
[M+NH4]+ 6295.1178 311.5
[M+K]+ 6316.0472 311.5
[M+H-H2O]+ 6260.0813 311.5
[M+HCOO]- 6322.0822 311.5
[M+CH3COO]- 6336.0979 311.5
[M+Na-2H]- 6298.0587 311.5
[M]+ 6277.0835 311.5
[M]- 6277.0845 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.