CID 16130809

G-g-g-g-t-g-g-g-t-g-g-g-t-g-g-g-t-t-t

Structural Information

Molecular Formula
C200H248N82O127P20
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(OC1COP(=O)(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=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=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=C1N=C(NC2=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=C1N=C(NC2=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=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C200H248N82O127P20/c1-67-27-263(195(304)257-161(67)284)113-7-73(283)93(371-113)33-352-411(313,314)391-74-8-114(264-28-68(2)162(285)258-196(264)305)372-95(74)35-353-412(315,316)392-75-9-115(265-29-69(3)163(286)259-197(265)306)373-96(75)36-354-417(325,326)397-80-14-120(270-54-216-134-148(270)230-182(202)244-168(134)291)382-104(80)44-362-425(341,342)405-88-22-128(278-62-224-142-156(278)238-190(210)252-176(142)299)386-108(88)48-366-421(333,334)401-84-18-124(274-58-220-138-152(274)234-186(206)248-172(138)295)378-100(84)40-358-413(317,318)393-76-10-116(266-30-70(4)164(287)260-198(266)307)374-97(76)37-355-418(327,328)398-81-15-121(271-55-217-135-149(271)231-183(203)245-169(135)292)383-105(81)45-363-426(343,344)406-89-23-129(279-63-225-143-157(279)239-191(211)253-177(143)300)387-109(89)49-367-422(335,336)402-85-19-125(275-59-221-139-153(275)235-187(207)249-173(139)296)379-101(85)41-359-414(319,320)394-77-11-117(267-31-71(5)165(288)261-199(267)308)375-98(77)38-356-419(329,330)399-82-16-122(272-56-218-136-150(272)232-184(204)246-170(136)293)384-106(82)46-364-427(345,346)407-90-24-130(280-64-226-144-158(280)240-192(212)254-178(144)301)388-110(90)50-368-423(337,338)403-86-20-126(276-60-222-140-154(276)236-188(208)250-174(140)297)380-102(86)42-360-415(321,322)395-78-12-118(268-32-72(6)166(289)262-200(268)309)376-99(78)39-357-420(331,332)400-83-17-123(273-57-219-137-151(273)233-185(205)247-171(137)294)385-107(83)47-365-428(347,348)408-91-25-131(281-65-227-145-159(281)241-193(213)255-179(145)302)390-112(91)52-370-429(349,350)409-92-26-132(282-66-228-146-160(282)242-194(214)256-180(146)303)389-111(92)51-369-424(339,340)404-87-21-127(277-61-223-141-155(277)237-189(209)251-175(141)298)381-103(87)43-361-416(323,324)396-79-13-119(377-94(79)34-351-410(310,311)312)269-53-215-133-147(269)229-181(201)243-167(133)290/h27-32,53-66,73-132,283H,7-26,33-52H2,1-6H3,(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,257,284,304)(H,258,285,305)(H,259,286,306)(H,260,287,307)(H,261,288,308)(H,262,289,309)(H2,310,311,312)(H3,201,229,243,290)(H3,202,230,244,291)(H3,203,231,245,292)(H3,204,232,246,293)(H3,205,233,247,294)(H3,206,234,248,295)(H3,207,235,249,296)(H3,208,236,250,297)(H3,209,237,251,298)(H3,210,238,252,299)(H3,211,239,253,300)(H3,212,240,254,301)(H3,213,241,255,302)(H3,214,242,256,303)
InChIKey
RMGONJAHTJBRJS-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-[[[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-[[[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-(phosphonooxymethyl)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]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]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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-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]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

6449.022 Da
Monoisotopic Mass

-44.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6450.0293 311.5
[M+Na]+ 6472.0112 311.5
[M-H]- 6448.0147 311.5
[M+NH4]+ 6467.0558 311.5
[M+K]+ 6487.9852 311.5
[M+H-H2O]+ 6432.0193 311.5
[M+HCOO]- 6494.0202 311.5
[M+CH3COO]- 6508.0359 311.5
[M+Na-2H]- 6469.9967 311.5
[M]+ 6449.0215 311.5
[M]- 6449.0225 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.