CID 16134051

5'-r(cagccuuguuucuagcagc)-3'

Structural Information

Molecular Formula
C178H223N65O134P18
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=C(NC5=O)N)COP(=O)(O)OC6C(OC(C6O)N7C=NC8=C(N=CN=C87)N)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OC1C(OC(C1O)N1C=CC(=NC1=O)N)CO)O)O
InChI
InChI=1S/C178H223N65O134P18/c179-73-1-13-225(167(275)205-73)144-93(252)92(251)55(342-144)26-323-378(287,288)371-126-69(356-159(108(126)267)240-50-201-88-136(240)217-163(188)221-140(88)271)40-338-393(317,318)373-124-67(354-157(106(124)265)238-48-199-86-131(186)193-45-196-134(86)238)38-335-387(305,306)364-116-59(346-149(98(116)257)230-18-6-78(184)210-172(230)280)30-333-391(313,314)376-129-72(359-162(111(129)270)243-53-204-91-139(243)220-166(191)224-143(91)274)43-340-395(321,322)374-125-68(355-158(107(125)266)239-49-200-87-132(187)194-46-197-135(87)239)39-336-388(307,308)369-121-63(350-154(103(121)262)235-23-11-83(249)215-177(235)285)32-328-382(295,296)363-114-57(344-147(96(114)255)228-16-4-76(182)208-170(228)278)28-326-383(297,298)365-117-61(348-150(99(117)258)231-19-7-79(245)211-173(231)281)33-329-384(299,300)367-119-62(349-152(101(119)260)233-21-9-81(247)213-175(233)283)34-330-386(303,304)368-120-65(352-153(102(120)261)234-22-10-82(248)214-176(234)284)36-334-392(315,316)377-127-70(357-160(109(127)268)241-51-202-89-137(241)218-164(189)222-141(89)272)41-337-389(309,310)370-122-64(351-155(104(122)263)236-24-12-84(250)216-178(236)286)35-331-385(301,302)366-118-60(347-151(100(118)259)232-20-8-80(246)212-174(232)282)31-327-381(293,294)362-113-56(343-146(95(113)254)227-15-3-75(181)207-169(227)277)27-325-380(291,292)361-115-58(345-148(97(115)256)229-17-5-77(183)209-171(229)279)29-332-390(311,312)375-128-71(358-161(110(128)269)242-52-203-90-138(242)219-165(190)223-142(90)273)42-339-394(319,320)372-123-66(353-156(105(123)264)237-47-198-85-130(185)192-44-195-133(85)237)37-324-379(289,290)360-112-54(25-244)341-145(94(112)253)226-14-2-74(180)206-168(226)276/h1-24,44-72,92-129,144-162,244,251-270H,25-43H2,(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,317,318)(H,319,320)(H,321,322)(H2,179,205,275)(H2,180,206,276)(H2,181,207,277)(H2,182,208,278)(H2,183,209,279)(H2,184,210,280)(H2,185,192,195)(H2,186,193,196)(H2,187,194,197)(H,211,245,281)(H,212,246,282)(H,213,247,283)(H,214,248,284)(H,215,249,285)(H,216,250,286)(H3,188,217,221,271)(H3,189,218,222,272)(H3,190,219,223,273)(H3,191,220,224,274)
InChIKey
CJFKNAAZKFRFAS-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5971.791 Da
Monoisotopic Mass

-58.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5972.7983 311.5
[M+Na]+ 5994.7802 311.5
[M-H]- 5970.7837 311.5
[M+NH4]+ 5989.8248 311.5
[M+K]+ 6010.7542 311.5
[M+H-H2O]+ 5954.7883 311.5
[M+HCOO]- 6016.7892 311.5
[M+CH3COO]- 6030.8049 311.5
[M+Na-2H]- 5992.7657 311.5
[M]+ 5971.7905 311.5
[M]- 5971.7915 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.