CID 16186151

18-mer oligonucleotide 5'-d(gggtgggtgggtgggtgg)-3'

Structural Information

Molecular Formula
C180H221N78O110P17
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(OC1CO)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=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C180H221N78O110P17/c1-59-23-241(177(279)237-145(59)261)100-7-65(353-371(287,288)323-34-88-69(11-105(341-88)247-47-197-119-133(247)211-165(183)225-151(119)267)357-369(283,284)317-28-82-63(260)5-99(335-82)245-45-195-117-131(245)209-163(181)223-149(117)265)83(336-100)29-319-375(295,296)359-72-14-108(250-50-200-122-136(250)214-168(186)228-154(122)270)346-93(72)39-328-383(311,312)366-78-20-114(256-56-206-128-142(256)220-174(192)234-160(128)276)349-96(78)42-331-380(305,306)364-76-18-112(254-54-204-126-140(254)218-172(190)232-158(126)274)343-90(76)36-325-373(291,292)355-67-9-102(243-25-61(3)147(263)239-179(243)281)338-85(67)31-321-377(299,300)361-74-16-110(252-52-202-124-138(252)216-170(188)230-156(124)272)348-95(74)41-330-385(315,316)368-80-22-116(258-58-208-130-144(258)222-176(194)236-162(130)278)351-98(80)44-333-382(309,310)365-77-19-113(255-55-205-127-141(255)219-173(191)233-159(127)275)344-91(77)37-326-374(293,294)356-68-10-103(244-26-62(4)148(264)240-180(244)282)339-86(68)32-322-378(301,302)360-73-15-109(251-51-201-123-137(251)215-169(187)229-155(123)271)347-94(73)40-329-384(313,314)367-79-21-115(257-57-207-129-143(257)221-175(193)235-161(129)277)350-97(79)43-332-381(307,308)363-75-17-111(253-53-203-125-139(253)217-171(189)231-157(125)273)342-89(75)35-324-372(289,290)354-66-8-101(242-24-60(2)146(262)238-178(242)280)337-84(66)30-320-376(297,298)358-71-13-107(249-49-199-121-135(249)213-167(185)227-153(121)269)345-92(71)38-327-379(303,304)362-70-12-106(248-48-198-120-134(248)212-166(184)226-152(120)268)340-87(70)33-318-370(285,286)352-64-6-104(334-81(64)27-259)246-46-196-118-132(246)210-164(182)224-150(118)266/h23-26,45-58,63-116,259-260H,5-22,27-44H2,1-4H3,(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,237,261,279)(H,238,262,280)(H,239,263,281)(H,240,264,282)(H3,181,209,223,265)(H3,182,210,224,266)(H3,183,211,225,267)(H3,184,212,226,268)(H3,185,213,227,269)(H3,186,214,228,270)(H3,187,215,229,271)(H3,188,216,230,272)(H3,189,217,231,273)(H3,190,218,232,274)(H3,191,219,233,275)(H3,192,220,234,276)(H3,193,221,235,277)(H3,194,222,236,278)
InChIKey
CPGNNPLFQOOASY-UHFFFAOYSA-N
Compound name
[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-[[[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]-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]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5760.964 Da
Monoisotopic Mass

-40.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5761.9713 311.5
[M+Na]+ 5783.9532 311.5
[M-H]- 5759.9567 311.5
[M+NH4]+ 5778.9978 311.5
[M+K]+ 5799.9272 311.5
[M+H-H2O]+ 5743.9613 311.5
[M+HCOO]- 5805.9622 311.5
[M+CH3COO]- 5819.9779 311.5
[M+Na-2H]- 5781.9387 311.5
[M]+ 5760.9635 311.5
[M]- 5760.9645 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.