CID 16204675

S-odn-rev-sa-mis

Structural Information

Molecular Formula
C192H247N69O102P20S19
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=NC9=C8N=C(NC9=O)N)OP(=S)(O)OCC1C(CC(O1)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(=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=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=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=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)O)S
InChI
InChI=1S/C192H247N69O102P20S19/c1-79-42-250(188(278)237-171(79)263)140-30-92(352-373(294,392)310-52-109-87(25-135(330-109)245-17-9-127(196)228-183(245)273)347-368(289,387)308-50-107-86(24-134(328-107)244-16-8-126(195)227-182(244)272)346-367(288,386)309-51-108-89(27-137(329-108)247-19-11-129(198)230-185(247)275)349-370(291,389)319-62-119-101(39-149(340-119)259-76-222-156-163(205)212-71-217-168(156)259)361-383(304,402)322-64-121-100(38-148(342-121)258-75-221-155-162(204)211-70-216-167(155)258)360-381(302,400)316-58-115-95(33-143(336-115)253-45-82(4)174(266)240-191(253)281)354-375(296,394)320-60-117-97(35-145(338-117)255-72-218-152-159(201)208-67-213-164(152)255)357-365(286,384)306-47-104-84(262)22-132(325-104)242-14-6-124(193)225-180(242)270)113(334-140)56-314-374(295,393)353-93-31-141(251-43-80(2)172(264)238-189(251)279)335-114(93)57-315-380(301,399)359-99-37-147(257-74-220-154-161(203)210-69-215-166(154)257)339-118(99)61-318-371(292,390)350-90-28-138(248-20-12-130(199)231-186(248)276)332-111(90)54-312-379(300,398)362-102-40-150(260-77-223-157-169(260)233-178(206)235-176(157)268)343-122(102)65-323-372(293,391)351-91-29-139(249-21-13-131(200)232-187(249)277)331-110(91)53-311-378(299,397)358-98-36-146(256-73-219-153-160(202)209-68-214-165(153)256)341-120(98)63-321-376(297,395)355-96-34-144(254-46-83(5)175(267)241-192(254)282)337-116(96)59-317-382(303,401)363-103-41-151(261-78-224-158-170(261)234-179(207)236-177(158)269)344-123(103)66-324-377(298,396)356-94-32-142(252-44-81(3)173(265)239-190(252)280)333-112(94)55-313-369(290,388)348-88-26-136(246-18-10-128(197)229-184(246)274)327-106(88)49-307-366(287,385)345-85-23-133(243-15-7-125(194)226-181(243)271)326-105(85)48-305-364(283,284)285/h6-21,42-46,67-78,84-123,132-151,262H,22-41,47-66H2,1-5H3,(H,286,384)(H,287,385)(H,288,386)(H,289,387)(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)(H2,193,225,270)(H2,194,226,271)(H2,195,227,272)(H2,196,228,273)(H2,197,229,274)(H2,198,230,275)(H2,199,231,276)(H2,200,232,277)(H2,201,208,213)(H2,202,209,214)(H2,203,210,215)(H2,204,211,216)(H2,205,212,217)(H,237,263,278)(H,238,264,279)(H,239,265,280)(H,240,266,281)(H,241,267,282)(H2,283,284,285)(H3,206,233,235,268)(H3,207,234,236,269)
InChIKey
LCHDSXFTSIFVAR-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-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-(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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]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]oxyoxolan-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

6377.571 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6378.5783 311.5
[M+Na]+ 6400.5602 311.5
[M-H]- 6376.5637 311.5
[M+NH4]+ 6395.6048 311.5
[M+K]+ 6416.5342 311.5
[M+H-H2O]+ 6360.5683 311.5
[M+HCOO]- 6422.5692 311.5
[M+CH3COO]- 6436.5849 311.5
[M+Na-2H]- 6398.5457 311.5
[M]+ 6377.5705 311.5
[M]- 6377.5715 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.