CID 16132010

Pb1-aug-as

Structural Information

Molecular Formula
C196H248N71O121P20
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=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=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)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=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C196H247N71O121P20/c1-78-36-252(190(283)241-173(78)269)129-16-85(268)105(350-129)44-331-390(292,293)380-102-33-146(265-75-228-155-170(265)235-183(207)238-180(155)276)367-122(102)60-348-407(326,327)386-99-30-143(262-72-225-152-161(204)213-66-219-167(152)262)361-116(99)54-341-395(302,303)374-90-20-133(251-15-11-128(200)234-189(251)282)355-110(90)48-335-402(316,317)382-97-28-141(260-70-223-150-159(202)211-64-217-165(150)260)362-117(97)55-342-397(306,307)376-93-24-137(256-40-82(5)177(273)245-194(256)287)358-113(93)51-338-393(298,299)372-88-18-131(249-13-9-126(198)232-187(249)280)352-107(88)45-332-392(296,297)371-87-17-130(248-12-8-125(197)231-186(248)279)353-108(87)46-333-401(314,315)381-96-27-140(259-69-222-149-158(201)210-63-216-164(149)259)363-118(96)56-343-398(308,309)377-94-25-138(257-41-83(6)178(274)246-195(257)288)359-114(94)52-339-396(304,305)375-92-23-136(255-39-81(4)176(272)244-193(255)286)357-112(92)50-337-394(300,301)373-89-19-132(250-14-10-127(199)233-188(250)281)354-109(89)47-334-403(318,319)383-98-29-142(261-71-224-151-160(203)212-65-218-166(151)261)365-120(98)58-345-406(324,325)385-101-32-145(264-74-227-154-163(206)215-68-221-169(154)264)366-121(101)59-346-405(322,323)384-100-31-144(263-73-226-153-162(205)214-67-220-168(153)263)364-119(100)57-344-399(310,311)378-95-26-139(258-42-84(7)179(275)247-196(258)289)360-115(95)53-340-404(320,321)387-103-34-147(266-76-229-156-171(266)236-184(208)239-181(156)277)369-124(103)62-349-408(328,329)388-104-35-148(267-77-230-157-172(267)237-185(209)240-182(157)278)368-123(104)61-347-400(312,313)379-91-22-135(254-38-80(3)175(271)243-192(254)285)356-111(91)49-336-391(294,295)370-86-21-134(351-106(86)43-330-389(290)291)253-37-79(2)174(270)242-191(253)284/h8-15,36-42,63-77,85-124,129-148,268H,16-35,43-62H2,1-7H3,(H55-,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329)/p+1
InChIKey
UTGWMJKOOLHFMG-UHFFFAOYSA-O
Compound name
[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-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-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-(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-(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-(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-(4-amino-2-oxopyrimidin-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-(6-aminopurin-9-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-(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-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6151.0186 Da
Monoisotopic Mass

-37.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6152.0259 311.5
[M+Na]+ 6174.0078 311.5
[M-H]- 6150.0113 311.5
[M+NH4]+ 6169.0524 311.5
[M+K]+ 6189.9818 311.5
[M+H-H2O]+ 6134.0159 311.5
[M+HCOO]- 6196.0168 311.5
[M+CH3COO]- 6210.0325 311.5
[M+Na-2H]- 6171.9933 311.5
[M]+ 6151.0181 311.5
[M]- 6151.0191 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.