CID 16204620

5'-tccggcccgcggcggaagca-3'

Structural Information

Molecular Formula
C192H243N81O99P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=CC(=NC6=O)N)OP(=S)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=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=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=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=CC(=NC1=O)N)OP(=S)(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(=O)(OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)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)O)S
InChI
InChI=1S/C192H243N81O99P20S20/c1-73-38-262(192(292)253-167(73)275)131-27-83(95(343-131)40-314-373(293,294)393)362-382(303,402)319-45-100-77(21-125(339-100)256-12-4-116(195)231-186(256)286)356-376(297,396)318-44-99-80(24-128(338-99)259-15-7-119(198)234-189(259)289)359-379(300,399)327-52-107-90(34-138(347-107)270-69-225-149-163(270)241-180(208)249-172(149)280)370-390(311,410)331-56-111-88(32-136(351-111)268-67-223-147-161(268)239-178(206)247-170(147)278)367-385(306,405)321-46-101-78(22-126(340-101)257-13-5-117(196)232-187(257)287)357-377(298,397)316-42-97-76(20-124(336-97)255-11-3-115(194)230-185(255)285)355-375(296,395)317-43-98-79(23-127(337-98)258-14-6-118(197)233-188(258)288)358-378(299,398)326-51-106-86(30-134(346-106)266-65-221-145-159(266)237-176(204)245-168(145)276)365-384(305,404)322-47-102-81(25-129(341-102)260-16-8-120(199)235-190(260)290)360-380(301,400)328-53-108-91(35-139(348-108)271-70-226-150-164(271)242-181(209)250-173(150)281)371-391(312,411)332-57-112-89(33-137(352-112)269-68-224-148-162(269)240-179(207)248-171(148)279)368-386(307,406)323-48-103-82(26-130(342-103)261-17-9-121(200)236-191(261)291)361-381(302,401)329-54-109-92(36-140(349-109)272-71-227-151-165(272)243-182(210)251-174(151)282)372-392(313,412)333-58-113-93(37-141(353-113)273-72-228-152-166(273)244-183(211)252-175(152)283)369-389(310,409)325-50-105-84(28-132(345-105)264-63-219-143-154(202)213-60-216-157(143)264)363-387(308,407)324-49-104-85(29-133(344-104)265-64-220-144-155(203)214-61-217-158(144)265)364-388(309,408)330-55-110-87(31-135(350-110)267-66-222-146-160(267)238-177(205)246-169(146)277)366-383(304,403)320-41-96-75(19-123(335-96)254-10-2-114(193)229-184(254)284)354-374(295,394)315-39-94-74(274)18-122(334-94)263-62-218-142-153(201)212-59-215-156(142)263/h2-17,38,59-72,74-113,122-141,274H,18-37,39-58H2,1H3,(H,295,394)(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)(H2,193,229,284)(H2,194,230,285)(H2,195,231,286)(H2,196,232,287)(H2,197,233,288)(H2,198,234,289)(H2,199,235,290)(H2,200,236,291)(H2,201,212,215)(H2,202,213,216)(H2,203,214,217)(H,253,275,292)(H2,293,294,393)(H3,204,237,245,276)(H3,205,238,246,277)(H3,206,239,247,278)(H3,207,240,248,279)(H3,208,241,249,280)(H3,209,242,250,281)(H3,210,243,251,282)(H3,211,244,252,283)
InChIKey
INUAITVTHFLGFR-UHFFFAOYSA-N
Compound name
1-[4-[[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-[[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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-(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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6525.5635 Da
Monoisotopic Mass

-11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6526.5708 311.5
[M+Na]+ 6548.5527 311.5
[M-H]- 6524.5562 311.5
[M+NH4]+ 6543.5973 311.5
[M+K]+ 6564.5267 311.5
[M+H-H2O]+ 6508.5608 311.5
[M+HCOO]- 6570.5617 311.5
[M+CH3COO]- 6584.5774 311.5
[M+Na-2H]- 6546.5382 311.5
[M]+ 6525.5630 311.5
[M]- 6525.5640 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.