CID 16197347

Ctg ttt tcc ata atc cct aa

Structural Information

Molecular Formula
C194H250N64O124P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=C(C(=O)NC9=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=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=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=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=CC(=NC1=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=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=C(N=CN=C21)N)O
InChI
InChI=1S/C194H250N64O124P20/c1-80-41-245(187(275)231-171(80)260)141-28-95(117(353-141)58-333-393(304,305)372-97-30-143(247-43-82(3)173(262)233-189(247)277)354-118(97)59-334-394(306,307)373-98-31-144(248-44-83(4)174(263)234-190(248)278)355-119(98)60-335-395(308,309)374-99-32-145(249-45-84(5)175(264)235-191(249)279)358-122(99)63-338-401(320,321)382-107-40-153(258-79-222-159-170(258)229-180(206)230-179(159)268)363-127(107)68-343-398(314,315)377-100-33-146(250-46-85(6)176(265)236-192(250)280)351-115(100)56-331-385(288,289)364-89-22-135(239-15-9-128(195)223-181(239)269)345-109(89)50-324-383(283,284)285)370-391(300,301)329-54-113-92(25-138(349-113)242-18-12-131(198)226-184(242)272)367-388(294,295)328-53-112-94(27-140(348-112)244-20-14-133(200)228-186(244)274)369-390(298,299)339-65-124-104(37-150(360-124)255-76-219-156-162(203)209-71-214-167(156)255)379-399(316,317)337-62-121-102(35-148(357-121)252-48-87(8)178(267)238-194(252)282)376-397(312,313)341-66-125-106(39-152(361-125)257-78-221-158-164(205)211-73-216-169(158)257)381-402(322,323)342-67-126-105(38-151(362-126)256-77-220-157-163(204)210-72-215-168(157)256)380-400(318,319)336-61-120-96(29-142(356-120)246-42-81(2)172(261)232-188(246)276)371-392(302,303)330-55-114-91(24-137(350-114)241-17-11-130(197)225-183(241)271)366-387(292,293)326-51-110-90(23-136(346-110)240-16-10-129(196)224-182(240)270)365-386(290,291)327-52-111-93(26-139(347-111)243-19-13-132(199)227-185(243)273)368-389(296,297)332-57-116-101(34-147(352-116)251-47-86(7)177(266)237-193(251)281)375-396(310,311)340-64-123-103(36-149(359-123)254-75-218-155-161(202)208-70-213-166(155)254)378-384(286,287)325-49-108-88(259)21-134(344-108)253-74-217-154-160(201)207-69-212-165(154)253/h9-20,41-48,69-79,88-127,134-153,259H,21-40,49-68H2,1-8H3,(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(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)(H2,195,223,269)(H2,196,224,270)(H2,197,225,271)(H2,198,226,272)(H2,199,227,273)(H2,200,228,274)(H2,201,207,212)(H2,202,208,213)(H2,203,209,214)(H2,204,210,215)(H2,205,211,216)(H,231,260,275)(H,232,261,276)(H,233,262,277)(H,234,263,278)(H,235,264,279)(H,236,265,280)(H,237,266,281)(H,238,267,282)(H2,283,284,285)(H3,206,229,230,268)
InChIKey
IKLMHTWBELEEOQ-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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]oxyoxolan-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-(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]oxyoxolan-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-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

6078.9976 Da
Monoisotopic Mass

-38.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6080.0049 311.5
[M+Na]+ 6101.9868 311.5
[M-H]- 6077.9903 311.5
[M+NH4]+ 6097.0314 311.5
[M+K]+ 6117.9608 311.5
[M+H-H2O]+ 6061.9949 311.5
[M+HCOO]- 6123.9958 311.5
[M+CH3COO]- 6138.0115 311.5
[M+Na-2H]- 6099.9723 311.5
[M]+ 6078.9971 311.5
[M]- 6078.9981 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.