CID 16204544

T30531

Structural Information

Molecular Formula
C218H285N67O122P23S22
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O)S
InChI
InChI=1S/C218H284N67O122P23S22/c1-92-56-275(211(308)255-189(92)287)170-45-101(124(364-170)64-340-408(316)317)386-410(319,432)342-66-125-102(34-159(365-125)264-22-10-147(220)242-200(264)297)389-414(323,436)358-82-141-119(52-177(381-141)282-63-99(8)196(294)262-218(282)315)404-427(336,449)359-83-142-118(51-176(382-142)281-62-98(7)195(293)261-217(281)314)403-426(335,448)345-69-128-103(35-160(368-128)265-23-11-148(221)243-201(265)298)387-411(320,433)343-67-126-105(37-162(366-126)267-25-13-150(223)245-203(267)300)390-415(324,437)354-78-137-114(47-172(377-137)277-58-94(3)191(289)257-213(277)310)399-423(332,445)347-71-130-107(39-164(370-130)269-27-15-152(225)247-205(269)302)392-416(325,438)355-79-138-115(48-173(378-138)278-59-95(4)192(290)258-214(278)311)400-424(333,446)348-72-131-108(40-165(371-131)270-28-16-153(226)248-206(270)303)393-417(326,439)356-80-139-117(50-175(379-139)280-61-97(6)194(292)260-216(280)313)402-425(334,447)349-73-132-111(43-168(372-132)273-31-19-156(229)251-209(273)306)396-420(329,442)361-85-144-120(53-178(384-144)283-89-238-181-184(231)234-87-236-186(181)283)405-428(337,450)350-74-133-104(36-161(373-133)266-24-12-149(222)244-202(266)299)388-412(321,434)344-68-127-110(42-167(367-127)272-30-18-155(228)250-208(272)305)395-419(328,441)360-84-143-121(54-179(383-143)284-90-239-182-185(232)235-88-237-187(182)284)406-429(338,451)351-75-134-112(44-169(374-134)274-32-20-157(230)252-210(274)307)397-421(330,443)362-86-145-122(55-180(385-145)285-91-240-183-188(285)253-198(233)254-197(183)295)407-430(339,452)352-76-135-109(41-166(375-135)271-29-17-154(227)249-207(271)304)394-418(327,440)357-81-140-116(49-174(380-140)279-60-96(5)193(291)259-215(279)312)401-422(331,444)346-70-129-106(38-163(369-129)268-26-14-151(224)246-204(268)301)391-413(322,435)353-77-136-113(46-171(376-136)276-57-93(2)190(288)256-212(276)309)398-409(318,431)341-65-123-100(286)33-158(363-123)263-21-9-146(219)241-199(263)296/h9-32,56-63,87-91,100-145,158-180,286H,33-55,64-86H2,1-8H3,(H61-,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452)/p+1
InChIKey
SGHBSZTUUOZXML-UHFFFAOYSA-O
Compound name
[3-[[3-[[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-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]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

7208.5977 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 7209.6050 311.5
[M+Na]+ 7231.5869 311.5
[M-H]- 7207.5904 311.5
[M+NH4]+ 7226.6315 311.5
[M+K]+ 7247.5609 311.5
[M+H-H2O]+ 7191.5950 311.5
[M+HCOO]- 7253.5959 311.5
[M+CH3COO]- 7267.6116 311.5
[M+Na-2H]- 7229.5724 311.5
[M]+ 7208.5972 311.5
[M]- 7208.5982 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.