CID 16204674

S-odn-rev-sa-sense

Structural Information

Molecular Formula
C193H246N74O100P20S19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)OP(=S)(O)OCC7C(CC(O7)N8C=CC(=NC8=O)N)OP(=S)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)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=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=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=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=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=CC(=NC1=O)N)O)S
InChI
InChI=1S/C193H246N74O100P20S19/c1-78-39-255(190(283)244-173(78)269)136-26-89(109(336-136)50-316-372(293,391)351-85-22-132(251-15-8-125(197)234-186(251)279)331-104(85)45-311-370(291,389)349-83-20-130(249-13-6-123(195)232-184(249)277)330-103(83)44-309-368(287,288)289)355-376(297,395)314-48-107-86(23-133(334-107)252-16-9-126(198)235-187(252)280)352-373(294,392)317-51-110-92(29-139(337-110)258-42-81(4)176(272)247-193(258)286)358-379(300,398)320-55-114-94(31-141(341-114)260-70-223-150-159(202)211-64-217-165(150)260)360-380(301,399)315-49-108-88(25-135(335-108)254-18-11-128(200)237-189(254)282)354-375(296,394)327-61-120-100(37-147(347-120)266-76-229-156-171(266)239-181(208)242-178(156)274)367-387(308,406)328-62-121-101(38-148(348-121)267-77-230-157-172(267)240-182(209)243-179(157)275)366-386(307,405)324-58-117-95(32-142(344-117)261-71-224-151-160(203)212-65-218-166(151)261)361-381(302,400)319-53-112-91(28-138(339-112)257-41-80(3)175(271)246-192(257)285)357-378(299,397)318-52-111-90(27-137(338-111)256-40-79(2)174(270)245-191(256)284)356-377(298,396)313-47-106-84(21-131(333-106)250-14-7-124(196)233-185(250)278)350-371(292,390)312-46-105-87(24-134(332-105)253-17-10-127(199)236-188(253)281)353-374(295,393)326-60-119-99(36-146(346-119)265-75-228-155-170(265)238-180(207)241-177(155)273)365-385(306,404)325-59-118-98(35-145(345-118)264-74-227-154-163(206)215-68-221-169(154)264)364-384(305,403)323-57-116-97(34-144(343-116)263-73-226-153-162(205)214-67-220-168(153)263)363-383(304,402)322-56-115-96(33-143(342-115)262-72-225-152-161(204)213-66-219-167(152)262)362-382(303,401)321-54-113-93(30-140(340-113)259-69-222-149-158(201)210-63-216-164(149)259)359-369(290,388)310-43-102-82(268)19-129(329-102)248-12-5-122(194)231-183(248)276/h5-18,39-42,63-77,82-121,129-148,268H,19-38,43-62H2,1-4H3,(H,290,388)(H,291,389)(H,292,390)(H,293,391)(H,294,392)(H,295,393)(H,296,394)(H,297,395)(H,298,396)(H,299,397)(H,300,398)(H,301,399)(H,302,400)(H,303,401)(H,304,402)(H,305,403)(H,306,404)(H,307,405)(H,308,406)(H2,194,231,276)(H2,195,232,277)(H2,196,233,278)(H2,197,234,279)(H2,198,235,280)(H2,199,236,281)(H2,200,237,282)(H2,201,210,216)(H2,202,211,217)(H2,203,212,218)(H2,204,213,219)(H2,205,214,220)(H2,206,215,221)(H,244,269,283)(H,245,270,284)(H,246,271,285)(H,247,272,286)(H2,287,288,289)(H3,207,238,241,273)(H3,208,239,242,274)(H3,209,240,243,275)
InChIKey
MTLORSWUQOCEFK-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[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-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-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-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]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]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-(5-methyl-2,4-dioxopyrimidin-1-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]oxy-5-(6-aminopurin-9-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]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]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6426.5884 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6427.5957 311.5
[M+Na]+ 6449.5776 311.5
[M-H]- 6425.5811 311.5
[M+NH4]+ 6444.6222 311.5
[M+K]+ 6465.5516 311.5
[M+H-H2O]+ 6409.5857 311.5
[M+HCOO]- 6471.5866 311.5
[M+CH3COO]- 6485.6023 311.5
[M+Na-2H]- 6447.5631 311.5
[M]+ 6426.5879 311.5
[M]- 6426.5889 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

literature stripe

Patent stripe

No patent data available for this compound.