CID 16133904

5'-cgagataatgttcacacaac-3'

Structural Information

Molecular Formula
C195H245N78O95P19S19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C195H245N78O95P19S19/c1-78-35-259(192(288)250-177(78)276)132-20-87(354-374(297,393)313-41-104-84(17-129(332-104)256-12-7-124(198)241-189(256)285)351-371(294,390)320-49-112-92(25-137(340-112)264-68-229-148-159(202)213-60-221-167(148)264)359-378(301,397)314-42-105-85(18-130(333-105)257-13-8-125(199)242-190(257)286)352-372(295,391)321-50-113-93(26-138(341-113)265-69-230-149-160(203)214-61-222-168(149)265)360-379(302,398)315-43-106-86(19-131(334-106)258-14-9-126(200)243-191(258)287)353-373(296,392)322-51-114-96(29-141(342-114)268-72-233-152-163(206)217-64-225-171(152)268)363-383(306,402)324-48-111-91(24-136(339-111)263-67-228-147-158(201)212-59-220-166(147)263)358-369(292,388)311-40-103-82(275)15-127(331-103)254-10-5-122(196)239-187(254)283)107(335-132)44-316-375(298,394)355-88-21-133(260-36-79(2)178(277)251-193(260)289)338-110(88)47-319-382(305,401)366-100-33-145(272-76-237-156-175(272)245-185(210)248-182(156)281)348-120(100)57-328-377(300,396)357-90-23-135(262-38-81(4)180(279)253-195(262)291)337-109(90)46-318-380(303,399)361-94-27-139(266-70-231-150-161(204)215-62-223-169(150)266)344-116(94)53-325-384(307,403)364-97-30-142(269-73-234-153-164(207)218-65-226-172(153)269)343-115(97)52-323-376(299,395)356-89-22-134(261-37-80(3)179(278)252-194(261)290)336-108(89)45-317-381(304,400)362-95-28-140(267-71-232-151-162(205)216-63-224-170(151)267)345-117(95)54-327-387(310,406)368-101-34-146(273-77-238-157-176(273)246-186(211)249-183(157)282)349-121(101)58-329-385(308,404)365-98-31-143(270-74-235-154-165(208)219-66-227-173(154)270)346-118(98)55-326-386(309,405)367-99-32-144(271-75-236-155-174(271)244-184(209)247-181(155)280)347-119(99)56-312-370(293,389)350-83-16-128(330-102(83)39-274)255-11-6-123(197)240-188(255)284/h5-14,35-38,59-77,82-121,127-146,274-275H,15-34,39-58H2,1-4H3,(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H,308,404)(H,309,405)(H,310,406)(H2,196,239,283)(H2,197,240,284)(H2,198,241,285)(H2,199,242,286)(H2,200,243,287)(H2,201,212,220)(H2,202,213,221)(H2,203,214,222)(H2,204,215,223)(H2,205,216,224)(H2,206,217,225)(H2,207,218,226)(H2,208,219,227)(H,250,276,288)(H,251,277,289)(H,252,278,290)(H,253,279,291)(H3,209,244,247,280)(H3,210,245,248,281)(H3,211,246,249,282)
InChIKey
GNASFYBSNZQSFV-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6394.6445 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6395.6518 311.5
[M+Na]+ 6417.6337 311.5
[M-H]- 6393.6372 311.5
[M+NH4]+ 6412.6783 311.5
[M+K]+ 6433.6077 311.5
[M+H-H2O]+ 6377.6418 311.5
[M+HCOO]- 6439.6427 311.5
[M+CH3COO]- 6453.6584 311.5
[M+Na-2H]- 6415.6192 311.5
[M]+ 6394.6440 311.5
[M]- 6394.6450 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

literature stripe

Patent stripe

No patent data available for this compound.