CID 16204630

5'-ttgcgggagcagctccgctg-3'

Structural Information

Molecular Formula
C194H246N76O103P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=CC(=NC9=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(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=NC2=C(N=CN=C21)N)OP(=S)(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=CC(=NC1=O)N)OP(=S)(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=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C194H246N76O103P20S20/c1-73-37-257(191(290)247-165(73)272)130-24-84(98(342-130)42-315-374(294,295)394)361-382(303,402)325-51-107-87(27-133(345-107)260-40-76(4)168(275)250-194(260)293)364-384(305,404)330-56-112-91(31-137(350-112)265-67-219-147-159(265)233-179(205)241-171(147)278)368-386(307,406)322-48-104-83(23-129(341-104)256-16-10-122(200)230-190(256)289)360-381(302,401)329-55-111-94(34-140(349-111)268-70-222-150-162(268)236-182(208)244-174(150)281)372-392(313,412)334-60-116-96(36-142(354-116)270-72-224-152-164(270)238-184(210)246-176(152)283)373-393(314,413)333-59-115-95(35-141(353-115)269-71-223-151-163(269)237-183(209)245-175(151)282)371-391(312,411)327-53-109-89(29-135(347-109)262-64-216-144-154(202)212-62-214-156(144)262)366-390(311,410)332-58-114-93(33-139(352-114)267-69-221-149-161(267)235-181(207)243-173(149)280)370-388(309,408)321-47-103-82(22-128(340-103)255-15-9-121(199)229-189(255)288)358-379(300,399)326-52-108-88(28-134(346-108)261-63-215-143-153(201)211-61-213-155(143)261)365-389(310,409)331-57-113-92(32-138(351-113)266-68-220-148-160(266)234-180(206)242-172(148)279)369-387(308,407)320-46-102-80(20-126(339-102)253-13-7-119(197)227-187(253)286)357-378(299,398)324-50-106-86(26-132(344-106)259-39-75(3)167(274)249-193(259)292)363-383(304,403)318-44-100-78(18-124(337-100)251-11-5-117(195)225-185(251)284)355-376(297,396)317-43-99-81(21-127(336-99)254-14-8-120(198)228-188(254)287)359-380(301,400)328-54-110-90(30-136(348-110)264-66-218-146-158(264)232-178(204)240-170(146)277)367-385(306,405)319-45-101-79(19-125(338-101)252-12-6-118(196)226-186(252)285)356-377(298,397)323-49-105-85(25-131(343-105)258-38-74(2)166(273)248-192(258)291)362-375(296,395)316-41-97-77(271)17-123(335-97)263-65-217-145-157(263)231-177(203)239-169(145)276/h5-16,37-40,61-72,77-116,123-142,271H,17-36,41-60H2,1-4H3,(H,296,395)(H,297,396)(H,298,397)(H,299,398)(H,300,399)(H,301,400)(H,302,401)(H,303,402)(H,304,403)(H,305,404)(H,306,405)(H,307,406)(H,308,407)(H,309,408)(H,310,409)(H,311,410)(H,312,411)(H,313,412)(H,314,413)(H2,195,225,284)(H2,196,226,285)(H2,197,227,286)(H2,198,228,287)(H2,199,229,288)(H2,200,230,289)(H2,201,211,213)(H2,202,212,214)(H,247,272,290)(H,248,273,291)(H,249,274,292)(H,250,275,293)(H2,294,295,394)(H3,203,231,239,276)(H3,204,232,240,277)(H3,205,233,241,278)(H3,206,234,242,279)(H3,207,235,243,280)(H3,208,236,244,281)(H3,209,237,245,282)(H3,210,238,246,283)
InChIKey
YUXKUGQRUILPOU-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-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]oxyoxolan-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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-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]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6546.5513 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6547.5586 311.5
[M+Na]+ 6569.5405 311.5
[M-H]- 6545.5440 311.5
[M+NH4]+ 6564.5851 311.5
[M+K]+ 6585.5145 311.5
[M+H-H2O]+ 6529.5486 311.5
[M+HCOO]- 6591.5495 311.5
[M+CH3COO]- 6605.5652 311.5
[M+Na-2H]- 6567.5260 311.5
[M]+ 6546.5508 311.5
[M]- 6546.5518 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.