CID 49767715

Tbr5

Structural Information

Molecular Formula
C215H269N88O131P22
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=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=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=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)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)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C215H268N88O131P22/c1-81-37-287(212(322)278-187(81)305)140-21-92(115(400-140)49-378-449(354,355)426-97-27-146(293-70-246-158-171(223)236-65-241-176(158)293)405-120(97)54-384-453(362,363)431-103-33-152(300-77-253-165-183(300)266-203(230)274-195(165)313)410-125(103)59-387-442(340,341)419-90-19-138(285-13-8-132(219)260-210(285)320)395-110(90)44-373-439(334,335)416-88-17-136(283-11-6-130(217)258-208(283)318)398-113(88)47-376-448(352,353)429-101-31-150(298-75-251-163-181(298)264-201(228)272-193(163)311)408-123(101)56-381-437(330,331)414-86-25-144(393-108(86)41-370-435(326)327)291-68-244-156-169(221)234-63-239-174(156)291)420-443(342,343)374-45-111-91(20-139(396-111)286-14-9-133(220)261-211(286)321)417-440(336,337)382-52-118-99(29-148(403-118)295-72-248-160-173(225)238-67-243-178(160)295)428-452(360,361)390-62-128-106(36-155(413-128)303-80-256-168-186(303)269-206(233)277-198(168)316)433-455(366,367)383-53-119-96(26-145(404-119)292-69-245-157-170(222)235-64-240-175(157)292)425-447(350,351)375-46-112-87(16-135(397-112)282-10-5-129(216)257-207(282)317)415-438(332,333)372-43-109-89(18-137(394-109)284-12-7-131(218)259-209(284)319)418-441(338,339)386-58-124-104(34-153(409-124)301-78-254-166-184(301)267-204(231)275-196(166)314)432-454(364,365)385-55-121-98(28-147(406-121)294-71-247-159-172(224)237-66-242-177(159)294)427-450(356,357)379-50-116-95(24-143(401-116)290-40-84(4)190(308)281-215(290)325)423-446(348,349)388-60-126-102(32-151(411-126)299-76-252-164-182(299)265-202(229)273-194(164)312)430-451(358,359)380-51-117-93(22-141(402-117)288-38-82(2)188(306)279-213(288)323)421-444(344,345)377-48-114-94(23-142(399-114)289-39-83(3)189(307)280-214(289)324)422-445(346,347)389-61-127-105(35-154(412-127)302-79-255-167-185(302)268-205(232)276-197(167)315)434-456(368,369)391-57-122-100(30-149(407-122)297-74-250-162-180(297)263-200(227)271-192(162)310)424-436(328,329)371-42-107-85(304)15-134(392-107)296-73-249-161-179(296)262-199(226)270-191(161)309/h5-14,37-40,63-80,85-128,134-155,304H,15-36,41-62H2,1-4H3,(H69-,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369)/p+1
InChIKey
KGHBQFRGYFBJBX-UHFFFAOYSA-O
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[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-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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]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]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]oxyoxolan-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]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-(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]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]oxyoxolan-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

1
References

2
Patents

6860.132 Da
Monoisotopic Mass

-44.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6861.1393 311.5
[M+Na]+ 6883.1212 311.5
[M-H]- 6859.1247 311.5
[M+NH4]+ 6878.1658 311.5
[M+K]+ 6899.0952 311.5
[M+H-H2O]+ 6843.1293 311.5
[M+HCOO]- 6905.1302 311.5
[M+CH3COO]- 6919.1459 311.5
[M+Na-2H]- 6881.1067 311.5
[M]+ 6860.1315 311.5
[M]- 6860.1325 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.