CID 16131573

5'-dggggtcctggaggctgcacg-3'

Structural Information

Molecular Formula
C195H244N81O119P19
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(OC9CO)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)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)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=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C195H244N81O119P19/c1-71-34-262(193(297)254-165(71)279)125-21-81(103(366-125)46-347-408(324,325)390-89-29-134(272-66-224-146-160(272)239-183(208)249-173(146)287)374-111(89)54-355-414(336,337)395-93-33-138(276-70-228-150-164(276)243-187(212)253-177(150)291)376-113(93)56-353-411(330,331)391-86-26-131(269-63-221-143-157(269)236-180(205)246-170(143)284)369-106(86)49-339-397(302,303)377-75-15-130(357-94(75)37-277)268-62-220-142-156(268)235-179(204)245-169(142)283)383-402(312,313)341-41-98-77(17-121(361-98)258-10-5-115(197)230-189(258)293)379-398(304,305)340-40-97-78(18-122(360-97)259-11-6-116(198)231-190(259)294)380-399(306,307)345-44-101-83(23-127(364-101)264-36-73(3)167(281)256-195(264)299)385-404(316,317)351-51-108-90(30-135(371-108)273-67-225-147-161(273)240-184(209)250-174(147)288)393-412(332,333)356-55-112-91(31-136(375-112)274-68-226-148-162(274)241-185(210)251-175(148)289)392-410(328,329)349-48-105-85(25-129(368-105)266-60-218-140-152(202)214-58-216-154(140)266)387-409(326,327)352-52-109-92(32-137(372-109)275-69-227-149-163(275)242-186(211)252-176(149)290)394-413(334,335)354-53-110-88(28-133(373-110)271-65-223-145-159(271)238-182(207)248-172(145)286)389-407(322,323)343-42-99-79(19-123(362-99)260-12-7-117(199)232-191(260)295)381-400(308,309)346-45-102-82(22-126(365-102)263-35-72(2)166(280)255-194(263)298)384-403(314,315)350-50-107-87(27-132(370-107)270-64-222-144-158(270)237-181(206)247-171(144)285)388-406(320,321)344-43-100-80(20-124(363-100)261-13-8-118(200)233-192(261)296)382-401(310,311)348-47-104-84(24-128(367-104)265-59-217-139-151(201)213-57-215-153(139)265)386-405(318,319)342-39-96-76(16-120(359-96)257-9-4-114(196)229-188(257)292)378-396(300,301)338-38-95-74(278)14-119(358-95)267-61-219-141-155(267)234-178(203)244-168(141)282/h4-13,34-36,57-70,74-113,119-138,277-278H,14-33,37-56H2,1-3H3,(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(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)(H2,196,229,292)(H2,197,230,293)(H2,198,231,294)(H2,199,232,295)(H2,200,233,296)(H2,201,213,215)(H2,202,214,216)(H,254,279,297)(H,255,280,298)(H,256,281,299)(H3,203,234,244,282)(H3,204,235,245,283)(H3,205,236,246,284)(H3,206,237,247,285)(H3,207,238,248,286)(H3,208,239,249,287)(H3,209,240,250,288)(H3,210,241,251,289)(H3,211,242,252,290)(H3,212,243,253,291)
InChIKey
UHZGCNKBVCWAMF-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[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-[[[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-(hydroxymethyl)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]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] [3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6212.0547 Da
Monoisotopic Mass

-43.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6213.0620 311.5
[M+Na]+ 6235.0439 311.5
[M-H]- 6211.0474 311.5
[M+NH4]+ 6230.0885 311.5
[M+K]+ 6251.0179 311.5
[M+H-H2O]+ 6195.0520 311.5
[M+HCOO]- 6257.0529 311.5
[M+CH3COO]- 6271.0686 311.5
[M+Na-2H]- 6233.0294 311.5
[M]+ 6212.0542 311.5
[M]- 6212.0552 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.