CID 16197257

Aca mpccc aampt tct gampa aampt gg

Structural Information

Molecular Formula
C199H253N78O110P19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(C)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)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=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)(C)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=NC2=C(N=CN=C21)N)OP(=O)(C)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=C1N=C(NC2=O)N)O
InChI
InChI=1S/C199H253N78O110P19/c1-82-39-263(196(292)254-181(82)280)137-30-97(109(356-137)46-331-389(6,297)370-89-22-143(269-73-234-153-164(207)218-65-226-172(153)269)362-113(89)50-336-395(306,307)385-102-35-147(273-77-238-157-168(211)222-69-230-176(157)273)365-122(102)59-345-401(318,319)378-96-29-136(262-18-13-130(204)247-195(262)291)354-118(96)55-341-399(314,315)376-94-27-134(260-16-11-128(202)245-193(260)289)353-117(94)54-340-398(312,313)374-92-25-132(258-14-9-126(200)243-191(258)287)351-108(92)45-330-388(5,296)369-88-21-142(268-72-233-152-163(206)217-64-225-171(152)268)361-112(88)49-335-394(304,305)375-93-26-133(259-15-10-127(201)244-192(259)288)352-116(93)53-339-393(302,303)373-87-20-141(349-106(87)43-278)267-71-232-151-162(205)216-63-224-170(151)267)379-402(320,321)344-58-121-99(32-139(359-121)265-41-84(3)183(282)256-198(265)294)381-404(324,325)342-56-119-95(28-135(355-119)261-17-12-129(203)246-194(261)290)377-400(316,317)343-57-120-100(33-140(358-120)266-42-85(4)184(283)257-199(266)295)382-405(326,327)348-62-125-105(38-150(368-125)277-81-242-161-180(277)250-190(215)253-187(161)286)387-397(310,311)338-52-115-91(24-145(364-115)271-75-236-155-166(209)220-67-228-174(155)271)372-391(8,299)333-48-111-101(34-146(360-111)272-76-237-156-167(210)221-68-229-175(156)272)383-406(328,329)346-60-123-103(36-148(366-123)274-78-239-158-169(212)223-70-231-177(158)274)386-396(308,309)337-51-114-90(23-144(363-114)270-74-235-154-165(208)219-66-227-173(154)270)371-390(7,298)332-47-110-98(31-138(357-110)264-40-83(2)182(281)255-197(264)293)380-403(322,323)347-61-124-104(37-149(367-124)276-80-241-160-179(276)249-189(214)252-186(160)285)384-392(300,301)334-44-107-86(279)19-131(350-107)275-79-240-159-178(275)248-188(213)251-185(159)284/h9-18,39-42,63-81,86-125,131-150,278-279H,19-38,43-62H2,1-8H3,(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)(H2,200,243,287)(H2,201,244,288)(H2,202,245,289)(H2,203,246,290)(H2,204,247,291)(H2,205,216,224)(H2,206,217,225)(H2,207,218,226)(H2,208,219,227)(H2,209,220,228)(H2,210,221,229)(H2,211,222,230)(H2,212,223,231)(H,254,280,292)(H,255,281,293)(H,256,282,294)(H,257,283,295)(H3,213,248,251,284)(H3,214,249,252,285)(H3,215,250,253,286)
InChIKey
MXTBQKKRTQZYKY-UHFFFAOYSA-N
Compound name
[3-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-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-methylphosphoryl]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-(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-methylphosphoryl]oxy-5-(6-aminopurin-9-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]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6083.1616 Da
Monoisotopic Mass

-35.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6084.1689 311.5
[M+Na]+ 6106.1508 311.5
[M-H]- 6082.1543 311.5
[M+NH4]+ 6101.1954 311.5
[M+K]+ 6122.1248 311.5
[M+H-H2O]+ 6066.1589 311.5
[M+HCOO]- 6128.1598 311.5
[M+CH3COO]- 6142.1755 311.5
[M+Na-2H]- 6104.1363 311.5
[M]+ 6083.1611 311.5
[M]- 6083.1621 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.