CID 16130813

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

Structural Information

Molecular Formula
C198H246N84O125P20
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)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)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C198H246N84O125P20/c1-67-29-265(195(304)259-161(67)284)115-11-73(390-410(313,314)351-35-93-72(10-114(370-93)264-8-6-112(200)230-194(264)303)389-409(311,312)350-33-91-71(283)9-113(369-91)263-7-5-111(199)229-193(263)302)94(371-115)36-352-415(323,324)395-78-16-120(270-54-216-134-148(270)232-180(202)246-166(134)289)380-102(78)44-360-423(339,340)403-86-24-128(278-62-224-142-156(278)240-188(210)254-174(142)297)384-106(86)48-364-419(331,332)399-82-20-124(274-58-220-138-152(274)236-184(206)250-170(138)293)376-98(82)40-356-411(315,316)391-74-12-116(266-30-68(2)162(285)260-196(266)305)372-95(74)37-353-416(325,326)396-79-17-121(271-55-217-135-149(271)233-181(203)247-167(135)290)381-103(79)45-361-424(341,342)404-87-25-129(279-63-225-143-157(279)241-189(211)255-175(143)298)385-107(87)49-365-420(333,334)400-83-21-125(275-59-221-139-153(275)237-185(207)251-171(139)294)377-99(83)41-357-412(317,318)392-75-13-117(267-31-69(3)163(286)261-197(267)306)373-96(75)38-354-417(327,328)397-80-18-122(272-56-218-136-150(272)234-182(204)248-168(136)291)382-104(80)46-362-425(343,344)405-88-26-130(280-64-226-144-158(280)242-190(212)256-176(144)299)386-108(88)50-366-421(335,336)401-84-22-126(276-60-222-140-154(276)238-186(208)252-172(140)295)378-100(84)42-358-413(319,320)393-76-14-118(268-32-70(4)164(287)262-198(268)307)374-97(76)39-355-418(329,330)398-81-19-123(273-57-219-137-151(273)235-183(205)249-169(137)292)383-105(81)47-363-426(345,346)406-89-27-131(281-65-227-145-159(281)243-191(213)257-177(145)300)388-110(89)52-368-427(347,348)407-90-28-132(282-66-228-146-160(282)244-192(214)258-178(146)301)387-109(90)51-367-422(337,338)402-85-23-127(277-61-223-141-155(277)239-187(209)253-173(141)296)379-101(85)43-359-414(321,322)394-77-15-119(375-92(77)34-349-408(308,309)310)269-53-215-133-147(269)231-179(201)245-165(133)288/h5-8,29-32,53-66,71-110,113-132,283H,9-28,33-52H2,1-4H3,(H,311,312)(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)(H2,199,229,302)(H2,200,230,303)(H,259,284,304)(H,260,285,305)(H,261,286,306)(H,262,287,307)(H2,308,309,310)(H3,201,231,245,288)(H3,202,232,246,289)(H3,203,233,247,290)(H3,204,234,248,291)(H3,205,235,249,292)(H3,206,236,250,293)(H3,207,237,251,294)(H3,208,238,252,295)(H3,209,239,253,296)(H3,210,240,254,297)(H3,211,241,255,298)(H3,212,242,256,299)(H3,213,243,257,300)(H3,214,244,258,301)
InChIKey
SIUISUUYICMBCW-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-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]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

6419.023 Da
Monoisotopic Mass

-45.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6420.0303 311.5
[M+Na]+ 6442.0122 311.5
[M-H]- 6418.0157 311.5
[M+NH4]+ 6437.0568 311.5
[M+K]+ 6457.9862 311.5
[M+H-H2O]+ 6402.0203 311.5
[M+HCOO]- 6464.0212 311.5
[M+CH3COO]- 6478.0369 311.5
[M+Na-2H]- 6439.9977 311.5
[M]+ 6419.0225 311.5
[M]- 6419.0235 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.