CID 16197352

Ccg ctt ctt cct gcc ata gg

Structural Information

Molecular Formula
C192H248N66O125P20
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)O)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)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=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)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=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)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)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C192H248N66O125P20/c1-77-43-247(187(278)233-165(77)260)140-32-92(115(357-140)61-337-396(309,310)375-94-34-142(249-45-79(3)167(262)235-189(249)280)354-112(94)58-334-390(297,298)369-88-28-136(243-19-11-127(197)221-183(243)274)351-109(88)55-331-395(307,308)374-93-33-141(248-44-78(2)166(261)234-188(248)279)358-116(93)62-338-397(311,312)376-95-35-143(250-46-80(4)168(263)236-190(250)281)355-113(95)59-335-391(299,300)370-89-29-137(244-20-12-128(198)222-184(244)275)353-111(89)57-333-400(317,318)382-101-41-149(257-75-215-155-163(257)227-177(205)231-173(155)268)363-121(101)67-342-393(303,304)372-90-30-138(245-21-13-129(199)223-185(245)276)347-105(90)51-327-386(289,290)365-84-24-132(239-15-7-123(193)217-179(239)270)346-104(84)50-325-384(284,285)286)373-394(305,306)330-54-108-85(25-133(350-108)240-16-8-124(194)218-180(240)271)366-387(291,292)328-52-106-87(27-135(348-106)242-18-10-126(196)220-182(242)273)368-389(295,296)336-60-114-96(36-144(356-114)251-47-81(5)169(264)237-191(251)282)378-399(315,316)343-68-122-102(42-150(364-122)258-76-216-156-164(258)228-178(206)232-174(156)269)383-401(319,320)332-56-110-86(26-134(352-110)241-17-9-125(195)219-181(241)272)367-388(293,294)329-53-107-91(31-139(349-107)246-22-14-130(200)224-186(246)277)371-392(301,302)340-64-118-98(38-146(360-118)253-71-211-151-157(201)207-69-209-159(151)253)380-402(321,322)339-63-117-97(37-145(359-117)252-48-82(6)170(265)238-192(252)283)377-398(313,314)341-65-119-99(39-147(361-119)254-72-212-152-158(202)208-70-210-160(152)254)381-403(323,324)344-66-120-100(40-148(362-120)256-74-214-154-162(256)226-176(204)230-172(154)267)379-385(287,288)326-49-103-83(259)23-131(345-103)255-73-213-153-161(255)225-175(203)229-171(153)266/h7-22,43-48,69-76,83-122,131-150,259H,23-42,49-68H2,1-6H3,(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)(H,323,324)(H2,193,217,270)(H2,194,218,271)(H2,195,219,272)(H2,196,220,273)(H2,197,221,274)(H2,198,222,275)(H2,199,223,276)(H2,200,224,277)(H2,201,207,209)(H2,202,208,210)(H,233,260,278)(H,234,261,279)(H,235,262,280)(H,236,263,281)(H,237,264,282)(H,238,265,283)(H2,284,285,286)(H3,203,225,229,266)(H3,204,226,230,267)(H3,205,227,231,268)(H3,206,228,232,269)
InChIKey
XLIPXEZDASXEHN-UHFFFAOYSA-N
Compound name
[3-[[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-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-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-(4-amino-2-oxopyrimidin-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-(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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6096.983 Da
Monoisotopic Mass

-41.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6097.9903 311.5
[M+Na]+ 6119.9722 311.5
[M-H]- 6095.9757 311.5
[M+NH4]+ 6115.0168 311.5
[M+K]+ 6135.9462 311.5
[M+H-H2O]+ 6079.9803 311.5
[M+HCOO]- 6141.9812 311.5
[M+CH3COO]- 6155.9969 311.5
[M+Na-2H]- 6117.9577 311.5
[M]+ 6096.9825 311.5
[M]- 6096.9835 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.