CID 16130790

G g t t t t t c t t t g a g g t t t a g

Structural Information

Molecular Formula
C199H253N65O130P20
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)O)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)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)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C199H253N65O130P20/c1-75-34-246(189(284)234-165(75)266)129-16-88(110(359-129)49-340-400(306,307)379-90-18-131(248-36-77(3)167(268)236-191(248)286)361-112(90)51-342-401(308,309)380-91-19-132(249-37-78(4)168(269)237-192(249)287)362-113(91)52-343-402(310,311)381-92-20-133(250-38-79(5)169(270)238-193(250)288)363-114(92)53-344-405(316,317)384-95-23-136(253-41-82(8)172(273)241-196(253)291)367-118(95)57-348-410(326,327)391-102-30-143(261-71-217-151-161(261)224-184(205)230-178(151)279)373-123(102)62-353-409(324,325)388-99-29-142(369-107(99)46-336-395(295,296)297)260-70-216-150-160(260)223-183(204)229-177(150)278)377-398(302,303)338-47-108-87(15-128(357-108)245-13-12-126(200)221-188(245)283)376-397(300,301)339-48-109-89(17-130(358-109)247-35-76(2)166(267)235-190(247)285)378-399(304,305)341-50-111-93(21-134(360-111)251-39-80(6)170(271)239-194(251)289)383-404(314,315)347-56-117-98(26-139(366-117)256-44-85(11)175(276)244-199(256)294)387-408(322,323)352-61-122-104(32-145(372-122)263-73-219-153-163(263)226-186(207)232-180(153)281)393-413(332,333)351-60-121-101(28-141(371-121)258-68-214-148-156(202)210-66-212-158(148)258)390-412(330,331)354-63-124-105(33-146(374-124)264-74-220-154-164(264)227-187(208)233-181(154)282)394-414(334,335)355-64-125-103(31-144(375-125)262-72-218-152-162(262)225-185(206)231-179(152)280)392-411(328,329)349-58-119-96(24-137(368-119)254-42-83(9)173(274)242-197(254)292)385-406(318,319)345-54-115-94(22-135(364-115)252-40-81(7)171(272)240-195(252)290)382-403(312,313)346-55-116-97(25-138(365-116)255-43-84(10)174(275)243-198(255)293)386-407(320,321)350-59-120-100(27-140(370-120)257-67-213-147-155(201)209-65-211-157(147)257)389-396(298,299)337-45-106-86(265)14-127(356-106)259-69-215-149-159(259)222-182(203)228-176(149)277/h12-13,34-44,65-74,86-125,127-146,265H,14-33,45-64H2,1-11H3,(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H2,200,221,283)(H2,201,209,211)(H2,202,210,212)(H,234,266,284)(H,235,267,285)(H,236,268,286)(H,237,269,287)(H,238,270,288)(H,239,271,289)(H,240,272,290)(H,241,273,291)(H,242,274,292)(H,243,275,293)(H,244,276,294)(H2,295,296,297)(H3,203,222,228,277)(H3,204,223,229,278)(H3,205,224,230,279)(H3,206,225,231,280)(H3,207,226,232,281)(H3,208,227,233,282)
InChIKey
WYUUYUPBOFIYQE-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6251.9937 Da
Monoisotopic Mass

-38.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6253.0010 311.5
[M+Na]+ 6274.9829 311.5
[M-H]- 6250.9864 311.5
[M+NH4]+ 6270.0275 311.5
[M+K]+ 6290.9569 311.5
[M+H-H2O]+ 6234.9910 311.5
[M+HCOO]- 6296.9919 311.5
[M+CH3COO]- 6311.0076 311.5
[M+Na-2H]- 6272.9684 311.5
[M]+ 6251.9932 311.5
[M]- 6251.9942 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.