CID 16204543

5'-tspcttcctctctctaccacgctctspc-3'

Structural Information

Molecular Formula
C228H298N69O149P24S2
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O)OP(=O)(OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(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/C228H297N69O149P24S2/c1-96-58-286(220(321)265-197(96)299)177-46-117(141(413-177)79-387-450(336,337)426-108-37-168(277-25-13-156(232)254-211(277)312)402-131(108)69-377-448(332,333)424-106-35-166(275-23-11-154(230)252-209(275)310)404-133(106)71-379-461(358,359)439-121-50-181(290-62-100(5)201(303)269-224(290)325)419-147(121)85-393-463(362,363)440-122-51-182(291-63-101(6)202(304)270-225(291)326)418-146(122)84-392-457(350,351)434-116-45-176(285-33-21-164(240)262-219(285)320)412-152(116)90-399-470(375,472)445-127-56-184(401-130(127)67-376-447(330)331)293-65-103(8)204(306)272-227(293)328)435-458(352,353)380-72-134-109(38-169(405-134)278-26-14-157(233)255-212(278)313)427-451(338,339)388-80-142-118(47-178(414-142)287-59-97(2)198(300)266-221(287)322)436-459(354,355)381-73-135-110(39-170(406-135)279-27-15-158(234)256-213(279)314)428-452(340,341)389-81-143-119(48-179(415-143)288-60-98(3)199(301)267-222(288)323)437-460(356,357)382-74-136-111(40-171(407-136)280-28-16-159(235)257-214(280)315)429-453(342,343)391-83-145-123(52-183(417-145)292-64-102(7)203(305)271-226(292)327)441-464(364,365)395-87-149-125(54-187(422-149)296-94-249-190-193(242)245-92-247-195(190)296)443-466(368,369)384-76-138-107(36-167(409-138)276-24-12-155(231)253-210(276)311)425-449(334,335)378-70-132-113(42-173(403-132)282-30-18-161(237)259-216(282)317)431-455(346,347)394-86-148-124(53-186(421-148)295-93-248-189-192(241)244-91-246-194(189)295)442-465(366,367)385-77-139-114(43-174(410-139)283-31-19-162(238)260-217(283)318)432-456(348,349)396-88-150-126(55-188(423-150)297-95-250-191-196(297)263-207(243)264-206(191)308)444-467(370,371)386-78-140-112(41-172(411-140)281-29-17-160(236)258-215(281)316)430-454(344,345)390-82-144-120(49-180(416-144)289-61-99(4)200(302)268-223(289)324)438-462(360,361)383-75-137-115(44-175(408-137)284-32-20-163(239)261-218(284)319)433-468(372,373)397-89-151-128(57-185(420-151)294-66-104(9)205(307)273-228(294)329)446-469(374,471)398-68-129-105(298)34-165(400-129)274-22-10-153(229)251-208(274)309/h10-33,58-66,91-95,105-152,165-188,298H,34-57,67-90H2,1-9H3,(H63-,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,471,472)/p+1
InChIKey
GBJOMBQAEVJVGI-UHFFFAOYSA-O
Compound name
[3-[[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-hydroxyphosphoryl]oxyoxolan-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-(4-amino-2-oxopyrimidin-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-(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-(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-(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-(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-(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-sulfanylphosphoryl]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

7193.1006 Da
Monoisotopic Mass

-44.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 7194.1079 311.5
[M+Na]+ 7216.0898 311.5
[M-H]- 7192.0933 311.5
[M+NH4]+ 7211.1344 311.5
[M+K]+ 7232.0638 311.5
[M+H-H2O]+ 7176.0979 311.5
[M+HCOO]- 7238.0988 311.5
[M+CH3COO]- 7252.1145 311.5
[M+Na-2H]- 7214.0753 311.5
[M]+ 7193.1001 311.5
[M]- 7193.1011 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.