CID 16130136

Cca uuu uca gaa uug ggu gu

Structural Information

Molecular Formula
C189H233N70O124P19S18
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=S)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)OP(=S)(O)OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=S)(O)OCC8C(C(C(O8)N9C=CC(=O)NC9=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)O)O
InChI
InChI=1S/C189H233N70O124P19S18/c190-76-1-12-240(179(295)219-76)155-98(271)117(56(23-260)345-155)366-385(308,403)328-26-59-119(100(273)156(347-59)241-13-2-77(191)220-180(241)296)367-392(315,410)337-35-68-128(109(282)165(357-68)251-47-210-87-136(193)202-43-206-140(87)251)376-395(318,413)334-32-66-125(106(279)162(354-66)248-20-9-84(266)227-187(248)303)373-390(313,408)332-30-63-124(105(278)161(351-63)247-19-8-83(265)226-186(247)302)372-389(312,407)331-29-62-123(104(277)160(350-62)246-18-7-82(264)225-185(246)301)371-388(311,406)330-28-61-122(103(276)159(349-61)245-17-6-81(263)224-184(245)300)370-387(310,405)329-27-60-120(101(274)157(348-60)242-14-3-78(192)221-181(242)297)368-393(316,411)338-36-69-130(111(284)167(358-69)253-49-212-89-138(195)204-45-208-142(89)253)379-399(322,417)342-40-73-134(115(288)172(362-73)258-54-217-94-147(258)233-177(200)238-152(94)293)381-400(323,418)340-38-71-131(112(285)168(360-71)254-50-213-90-139(196)205-46-209-143(90)254)378-398(321,416)339-37-70-129(110(283)166(359-70)252-48-211-88-137(194)203-44-207-141(88)252)377-396(319,414)335-33-67-126(107(280)163(355-67)249-21-10-85(267)228-188(249)304)374-391(314,409)333-31-64-127(108(281)164(352-64)250-22-11-86(268)229-189(250)305)375-394(317,412)341-39-72-133(114(287)171(361-72)257-53-216-93-146(257)232-176(199)237-151(93)292)382-401(324,419)344-42-75-135(116(289)173(364-75)259-55-218-95-148(259)234-178(201)239-153(95)294)383-402(325,420)343-41-74-132(113(286)170(363-74)256-52-215-92-145(256)231-175(198)236-150(92)291)380-397(320,415)336-34-65-121(102(275)158(353-65)244-16-5-80(262)223-183(244)299)369-386(309,404)327-25-58-118(99(272)169(356-58)255-51-214-91-144(255)230-174(197)235-149(91)290)365-384(306,307)326-24-57-96(269)97(270)154(346-57)243-15-4-79(261)222-182(243)298/h1-22,43-75,96-135,154-173,260,269-289H,23-42H2,(H,306,307)(H,308,403)(H,309,404)(H,310,405)(H,311,406)(H,312,407)(H,313,408)(H,314,409)(H,315,410)(H,316,411)(H,317,412)(H,318,413)(H,319,414)(H,320,415)(H,321,416)(H,322,417)(H,323,418)(H,324,419)(H,325,420)(H2,190,219,295)(H2,191,220,296)(H2,192,221,297)(H2,193,202,206)(H2,194,203,207)(H2,195,204,208)(H2,196,205,209)(H,222,261,298)(H,223,262,299)(H,224,263,300)(H,225,264,301)(H,226,265,302)(H,227,266,303)(H,228,267,304)(H,229,268,305)(H3,197,230,235,290)(H3,198,231,236,291)(H3,199,232,237,292)(H3,200,233,238,293)(H3,201,234,239,294)
InChIKey
ZESPZZFSKKCYNX-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-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6630.4067 Da
Monoisotopic Mass

-29.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6631.4140 311.5
[M+Na]+ 6653.3959 311.5
[M-H]- 6629.3994 311.5
[M+NH4]+ 6648.4405 311.5
[M+K]+ 6669.3699 311.5
[M+H-H2O]+ 6613.4040 311.5
[M+HCOO]- 6675.4049 311.5
[M+CH3COO]- 6689.4206 311.5
[M+Na-2H]- 6651.3814 311.5
[M]+ 6630.4062 311.5
[M]- 6630.4072 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.