CID 16204619

5'-gcgtcttcattgtgcgagca -3'

Structural Information

Molecular Formula
C195H248N72O104P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)O)N8C=NC9=C8N=C(NC9=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)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)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)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=C(N=CN=C21)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=NC2=C(N=CN=C21)N)O)S
InChI
InChI=1S/C195H248N72O104P20S20/c1-75-37-253(190(286)242-167(75)269)132-23-87(109(340-132)51-321-380(301,400)360-89-25-134(255-39-77(3)169(271)244-192(255)288)339-108(89)50-320-374(295,394)354-83-19-128(249-13-8-122(197)226-186(249)282)335-104(83)46-315-379(300,399)359-88-24-133(254-38-76(2)168(270)243-191(254)287)343-112(88)54-324-388(309,408)369-98-34-143(265-72-222-152-164(265)233-182(207)239-176(152)278)348-116(98)58-328-376(297,396)356-85-21-130(251-15-10-124(199)228-188(251)284)337-106(85)48-317-384(305,404)364-93-31-140(345-102(93)44-313-372(292,293)392)262-69-219-149-161(262)230-179(204)236-173(149)275)358-378(299,398)316-47-105-84(20-129(336-105)250-14-9-123(198)227-187(250)283)355-375(296,395)326-56-114-94(29-138(346-114)260-67-217-147-156(202)211-64-214-159(147)260)365-387(308,407)323-53-111-90(26-135(342-111)256-40-78(4)170(272)245-193(256)289)361-381(302,401)322-52-110-91(27-136(341-110)257-41-79(5)171(273)246-194(257)290)362-382(303,402)331-61-119-99(35-144(351-119)266-73-223-153-165(266)234-183(208)240-177(153)279)370-389(310,409)325-55-113-92(28-137(344-113)258-42-80(6)172(274)247-195(258)291)363-383(304,403)330-60-118-96(32-141(350-118)263-70-220-150-162(263)231-180(205)237-174(150)276)367-386(307,406)319-49-107-86(22-131(338-107)252-16-11-125(200)229-189(252)285)357-377(298,397)329-59-117-100(36-145(349-117)267-74-224-154-166(267)235-184(209)241-178(154)280)371-391(312,411)327-57-115-95(30-139(347-115)261-68-218-148-157(203)212-65-215-160(148)261)366-390(311,410)332-62-120-97(33-142(352-120)264-71-221-151-163(264)232-181(206)238-175(151)277)368-385(306,405)318-45-103-82(18-127(334-103)248-12-7-121(196)225-185(248)281)353-373(294,393)314-43-101-81(268)17-126(333-101)259-66-216-146-155(201)210-63-213-158(146)259/h7-16,37-42,63-74,81-120,126-145,268H,17-36,43-62H2,1-6H3,(H,294,393)(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)(H2,196,225,281)(H2,197,226,282)(H2,198,227,283)(H2,199,228,284)(H2,200,229,285)(H2,201,210,213)(H2,202,211,214)(H2,203,212,215)(H,242,269,286)(H,243,270,287)(H,244,271,288)(H,245,272,289)(H,246,273,290)(H,247,274,291)(H2,292,293,392)(H3,204,230,236,275)(H3,205,231,237,276)(H3,206,232,238,277)(H3,207,233,239,278)(H3,208,234,240,279)(H3,209,235,241,280)
InChIKey
NVBQWESNWALIGE-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-sulfanylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-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-(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]oxy-5-(5-methyl-2,4-dioxopyrimidin-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-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6520.55 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6521.5573 311.5
[M+Na]+ 6543.5392 311.5
[M-H]- 6519.5427 311.5
[M+NH4]+ 6538.5838 311.5
[M+K]+ 6559.5132 311.5
[M+H-H2O]+ 6503.5473 311.5
[M+HCOO]- 6565.5482 311.5
[M+CH3COO]- 6579.5639 311.5
[M+Na-2H]- 6541.5247 311.5
[M]+ 6520.5495 311.5
[M]- 6520.5505 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.