CID 16134080

5'-d(tacgtttctatgtcgatggg)-3'

Structural Information

Molecular Formula
C197H229F20N70O104P19S19
SMILES
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=S)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)F)OP(=S)(O)OCC6C(C(C(O6)N7C=CC(=NC7=O)N)F)OP(=S)(O)OCC8C(C(C(O8)N9C=NC1=C9N=C(NC1=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)F)O)F
InChI
InChI=1S/C197H229F20N70O104P19S19/c1-55-15-271(190(307)260-147(55)290)165-87(199)116(63(23-288)353-165)373-393(316,412)335-35-75-127(98(210)173(365-75)279-46-236-106-135(221)230-43-233-138(106)279)385-404(327,423)338-27-67-119(90(202)164(357-67)270-14-11-85(220)247-189(270)306)376-396(319,415)348-39-79-131(102(214)177(369-79)284-51-241-111-143(284)250-183(226)256-157(111)300)388-407(330,426)345-34-74-123(94(206)169(364-74)275-19-59(5)151(294)264-194(275)311)380-400(323,419)341-30-70-122(93(205)168(360-70)274-18-58(4)150(293)263-193(274)310)379-399(322,418)340-29-69-120(91(203)166(359-69)272-16-56(2)148(291)261-191(272)308)377-397(320,416)336-25-65-117(88(200)162(355-65)268-12-9-83(218)245-187(268)304)374-394(317,413)339-28-68-124(95(207)170(358-68)276-20-60(6)152(295)265-195(276)312)381-401(324,420)346-36-76-128(99(211)174(366-76)280-47-237-107-136(222)231-44-234-139(107)280)386-405(328,424)342-31-71-125(96(208)171(361-71)277-21-61(7)153(296)266-196(277)313)382-402(325,421)350-41-81-132(103(215)178(371-81)285-52-242-112-144(285)251-184(227)257-158(112)301)389-408(331,427)344-33-73-121(92(204)167(363-73)273-17-57(3)149(292)262-192(273)309)378-398(321,417)337-26-66-118(89(201)163(356-66)269-13-10-84(219)246-188(269)305)375-395(318,414)349-40-80-133(104(216)179(370-80)286-53-243-113-145(286)252-185(228)258-159(113)302)390-409(332,428)347-37-77-129(100(212)175(367-77)281-48-238-108-137(223)232-45-235-140(108)281)387-406(329,425)343-32-72-126(97(209)172(362-72)278-22-62(8)154(297)267-197(278)314)383-403(326,422)351-42-82-134(105(217)180(372-82)287-54-244-114-146(287)253-186(229)259-160(114)303)391-410(333,429)352-38-78-130(101(213)176(368-78)283-50-240-110-142(283)249-182(225)255-156(110)299)384-392(315,411)334-24-64-115(289)86(198)161(354-64)282-49-239-109-141(282)248-181(224)254-155(109)298/h9-22,43-54,63-82,86-105,115-134,161-180,288-289H,23-42H2,1-8H3,(H,315,411)(H,316,412)(H,317,413)(H,318,414)(H,319,415)(H,320,416)(H,321,417)(H,322,418)(H,323,419)(H,324,420)(H,325,421)(H,326,422)(H,327,423)(H,328,424)(H,329,425)(H,330,426)(H,331,427)(H,332,428)(H,333,429)(H2,218,245,304)(H2,219,246,305)(H2,220,247,306)(H2,221,230,233)(H2,222,231,234)(H2,223,232,235)(H,260,290,307)(H,261,291,308)(H,262,292,309)(H,263,293,310)(H,264,294,311)(H,265,295,312)(H,266,296,313)(H,267,297,314)(H3,224,248,254,298)(H3,225,249,255,299)(H3,226,250,256,300)(H3,227,251,257,301)(H3,228,252,258,302)(H3,229,253,259,303)
InChIKey
DILBNTULDMGCFY-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[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-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6814.417 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6815.4243 311.5
[M+Na]+ 6837.4062 311.5
[M-H]- 6813.4097 311.5
[M+NH4]+ 6832.4508 311.5
[M+K]+ 6853.3802 311.5
[M+H-H2O]+ 6797.4143 311.5
[M+HCOO]- 6859.4152 311.5
[M+CH3COO]- 6873.4309 311.5
[M+Na-2H]- 6835.3917 311.5
[M]+ 6814.4165 311.5
[M]- 6814.4175 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.