CID 16134039

Tgtttggatccattatgt

Structural Information

Molecular Formula
C197H250N67O126P20
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)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO[P+](=O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C197H249N67O126P20/c1-76-36-248(189(283)236-167(76)266)131-19-89(375-392(294,295)333-46-105-85(265)16-128(352-105)245-13-10-125(198)223-186(245)280)109(356-131)50-343-407(324,325)387-101-32-144(261-72-219-152-163(261)227-182(205)232-177(152)276)368-121(101)62-349-403(316,317)383-97-27-139(256-44-84(9)175(274)244-197(256)291)363-116(97)56-342-405(320,321)385-99-30-141(258-69-216-149-157(202)210-66-213-160(149)258)366-119(99)59-346-400(310,311)380-95-25-137(254-42-82(7)173(272)242-195(254)289)359-112(95)52-338-399(308,309)378-93-23-135(252-40-80(5)171(270)240-193(252)287)362-115(93)55-341-404(318,319)384-98-29-140(257-68-215-148-156(201)209-65-212-159(148)257)365-118(98)58-345-395(300,301)374-88-18-130(247-15-12-127(200)225-188(247)282)354-107(88)47-334-394(298,299)373-87-17-129(246-14-11-126(199)224-187(246)281)355-108(87)48-335-396(302,303)376-91-21-133(250-38-78(3)169(268)238-191(250)285)361-114(91)54-340-406(322,323)386-100-31-142(259-70-217-150-158(203)211-67-214-161(150)259)367-120(100)60-347-409(328,329)389-104-35-147(264-75-222-155-166(264)230-185(208)235-180(155)279)371-124(104)64-351-410(330,331)390-103-34-146(263-74-221-154-165(263)229-184(207)234-179(154)278)370-123(103)63-350-402(314,315)382-96-26-138(255-43-83(8)174(273)243-196(255)290)360-113(96)53-339-397(304,305)377-92-22-134(251-39-79(4)170(269)239-192(251)286)358-111(92)51-337-398(306,307)379-94-24-136(253-41-81(6)172(271)241-194(253)288)364-117(94)57-344-408(326,327)388-102-33-145(262-73-220-153-164(262)228-183(206)233-178(153)277)369-122(102)61-348-401(312,313)381-90-20-132(249-37-77(2)168(267)237-190(249)284)357-110(90)49-336-393(296,297)372-86-28-143(353-106(86)45-332-391(292)293)260-71-218-151-162(260)226-181(204)231-176(151)275/h10-15,36-44,65-75,85-124,128-147,265H,16-35,45-64H2,1-9H3,(H55-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331)/p+1
InChIKey
VUFVUUFYTVINLF-UHFFFAOYSA-O
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[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-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-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]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-(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-(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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6188.9966 Da
Monoisotopic Mass

-38.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6190.0039 311.5
[M+Na]+ 6211.9858 311.5
[M-H]- 6187.9893 311.5
[M+NH4]+ 6207.0304 311.5
[M+K]+ 6227.9598 311.5
[M+H-H2O]+ 6171.9939 311.5
[M+HCOO]- 6233.9948 311.5
[M+CH3COO]- 6248.0105 311.5
[M+Na-2H]- 6209.9713 311.5
[M]+ 6188.9961 311.5
[M]- 6188.9971 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.