CID 16130770

G g a g g g g g g g t c c t g g a g g c

Structural Information

Molecular Formula
C197H244N88O121P20
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)O)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=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)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)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)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C197H244N88O121P20/c1-68-29-269(196(305)264-165(68)287)116-12-73(390-411(316,317)351-34-93-71(10-114(370-93)267-7-4-111(199)236-194(267)303)388-409(312,313)350-33-92-72(11-115(369-92)268-8-5-112(200)237-195(268)304)389-410(314,315)352-35-94-74(13-117(371-94)270-30-69(2)166(288)265-197(270)306)391-412(318,319)356-40-99-80(19-123(377-99)276-58-225-138-155(276)241-183(206)254-170(138)292)399-420(334,335)362-45-104-82(21-125(382-104)278-60-227-140-157(278)243-185(208)256-172(140)294)398-418(330,331)355-38-97-77(15-119(375-97)272-54-221-134-149(202)217-52-219-151(134)272)395-415(324,325)358-42-101-83(22-126(379-101)279-61-228-141-158(279)244-186(209)257-173(141)295)400-419(332,333)360-39-98-78(17-121(376-98)274-56-223-136-153(274)239-181(204)252-168(136)290)393-408(310,311)349-31-90-70(286)9-113(368-90)266-6-3-110(198)235-193(266)302)95(372-116)36-353-414(322,323)396-79-18-122(275-57-224-137-154(275)240-182(205)253-169(137)291)381-103(79)44-361-421(336,337)402-85-24-128(281-63-230-143-160(281)246-188(211)259-175(143)297)384-106(85)47-364-423(340,341)404-87-26-130(283-65-232-145-162(283)248-190(213)261-177(145)299)386-108(87)49-366-425(344,345)406-89-28-132(285-67-234-147-164(285)250-192(215)263-179(147)301)387-109(89)50-367-426(346,347)405-88-27-131(284-66-233-146-163(284)249-191(214)262-178(146)300)385-107(88)48-365-424(342,343)403-86-25-129(282-64-231-144-161(282)247-189(212)260-176(144)298)383-105(86)46-363-422(338,339)401-84-23-127(280-62-229-142-159(280)245-187(210)258-174(142)296)380-102(84)43-359-416(326,327)394-76-14-118(271-53-220-133-148(201)216-51-218-150(133)271)374-96(76)37-354-417(328,329)397-81-20-124(277-59-226-139-156(277)242-184(207)255-171(139)293)378-100(81)41-357-413(320,321)392-75-16-120(373-91(75)32-348-407(307,308)309)273-55-222-135-152(273)238-180(203)251-167(135)289/h3-8,29-30,51-67,70-109,113-132,286H,9-28,31-50H2,1-2H3,(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)(H,344,345)(H,346,347)(H2,198,235,302)(H2,199,236,303)(H2,200,237,304)(H2,201,216,218)(H2,202,217,219)(H,264,287,305)(H,265,288,306)(H2,307,308,309)(H3,203,238,251,289)(H3,204,239,252,290)(H3,205,240,253,291)(H3,206,241,254,292)(H3,207,242,255,293)(H3,208,243,256,294)(H3,209,244,257,295)(H3,210,245,258,296)(H3,211,246,259,297)(H3,212,247,260,298)(H3,213,248,261,299)(H3,214,249,262,300)(H3,215,250,263,301)
InChIKey
ZUCSOHIVJURTTJ-UHFFFAOYSA-N
Compound name
[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-[[[2-[[[2-[[[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-[[[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-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-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]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]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)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]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6397.0396 Da
Monoisotopic Mass

-45.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6398.0469 311.5
[M+Na]+ 6420.0288 311.5
[M-H]- 6396.0323 311.5
[M+NH4]+ 6415.0734 311.5
[M+K]+ 6436.0028 311.5
[M+H-H2O]+ 6380.0369 311.5
[M+HCOO]- 6442.0378 311.5
[M+CH3COO]- 6456.0535 311.5
[M+Na-2H]- 6418.0143 311.5
[M]+ 6397.0391 311.5
[M]- 6397.0401 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.