CID 16132006

Pb2-aug-as

Structural Information

Molecular Formula
C197H251N64O124P20
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(OC1COP(=O)(O)OC1CC(OC1CO[P+](=O)O)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)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=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)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)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C197H250N64O124P20/c1-80-37-245(188(277)232-173(80)263)133-17-90(262)110(347-133)48-328-387(289,290)371-95-21-137(246-38-81(2)174(264)233-189(246)278)352-115(95)53-333-390(295,296)370-94-20-136(244-16-13-132(200)229-187(244)276)350-113(94)50-330-392(299,300)372-97-23-139(248-40-83(4)176(266)235-191(248)280)355-118(97)55-335-394(303,304)374-99-25-141(250-42-85(6)178(268)237-193(250)282)356-119(99)56-336-393(301,302)373-98-24-140(249-41-84(5)177(267)236-192(249)281)354-117(98)54-334-391(297,298)369-93-19-135(243-15-12-131(199)228-186(243)275)349-112(93)49-329-389(293,294)368-92-18-134(242-14-11-130(198)227-185(242)274)351-114(92)51-331-400(315,316)380-104-31-147(256-74-221-154-161(202)209-68-215-167(154)256)361-124(104)61-341-398(311,312)378-102-28-144(253-45-88(9)181(271)240-196(253)285)358-121(102)58-338-402(319,320)382-106-33-149(258-76-223-156-163(204)211-70-217-169(156)258)363-126(106)63-343-397(309,310)377-101-27-143(252-44-87(8)180(270)239-195(252)284)357-120(101)57-337-395(305,306)375-100-26-142(251-43-86(7)179(269)238-194(251)283)360-123(100)60-340-403(321,322)385-109-36-152(261-79-226-159-172(261)230-184(207)231-183(159)273)366-129(109)66-346-405(325,326)384-108-35-151(260-78-225-158-165(206)213-72-219-171(158)260)365-128(108)65-345-404(323,324)383-107-34-150(259-77-224-157-164(205)212-71-218-170(157)259)364-127(107)64-344-399(313,314)379-103-29-145(254-46-89(10)182(272)241-197(254)286)359-122(103)59-339-401(317,318)381-105-32-148(257-75-222-155-162(203)210-69-216-168(155)257)362-125(105)62-342-396(307,308)376-96-22-138(247-39-82(3)175(265)234-190(247)279)353-116(96)52-332-388(291,292)367-91-30-146(348-111(91)47-327-386(287)288)255-73-220-153-160(201)208-67-214-166(153)255/h11-16,37-46,67-79,90-129,133-152,262H,17-36,47-66H2,1-10H3,(H50-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326)/p+1
InChIKey
UEDLNKCYKDXSFO-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]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]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-(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-(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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

6116.0054 Da
Monoisotopic Mass

-34.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6117.0127 311.5
[M+Na]+ 6138.9946 311.5
[M-H]- 6114.9981 311.5
[M+NH4]+ 6134.0392 311.5
[M+K]+ 6154.9686 311.5
[M+H-H2O]+ 6099.0027 311.5
[M+HCOO]- 6161.0036 311.5
[M+CH3COO]- 6175.0193 311.5
[M+Na-2H]- 6136.9801 311.5
[M]+ 6116.0049 311.5
[M]- 6116.0059 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.