CID 16204671

S-odn-rev

Structural Information

Molecular Formula
C191H250N58O109P20S19
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)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C191H250N58O109P20S19/c1-79-47-239(184(270)222-163(79)251)136-27-87(250)107(320-136)55-301-360(281,379)356-104-44-153(247-76-206-156-159(201)204-75-205-160(156)247)337-124(104)72-317-368(289,387)347-95-35-144(237-25-16-134(199)216-182(237)268)322-110(95)58-303-363(284,382)342-90-30-139(232-20-11-129(194)211-177(232)263)328-116(90)64-309-378(299,397)358-106-46-155(249-78-208-158-162(249)219-174(203)221-172(158)260)339-126(106)74-319-376(297,395)355-103-43-152(246-54-86(8)170(258)229-191(246)277)334-121(103)69-314-364(285,383)343-91-31-140(233-21-12-130(195)212-178(233)264)321-109(91)57-302-361(282,380)340-88-28-137(230-18-9-127(192)209-175(230)261)326-114(88)62-307-372(293,391)351-99-39-148(242-50-82(4)166(254)225-187(242)273)335-122(99)70-315-374(295,393)353-101-41-150(244-52-84(6)168(256)227-189(244)275)332-119(101)67-312-366(287,385)345-93-33-142(235-23-14-132(197)214-180(235)266)327-115(93)63-308-373(294,392)352-100-40-149(243-51-83(5)167(255)226-188(243)274)336-123(100)71-316-375(296,394)354-102-42-151(245-53-85(7)169(257)228-190(245)276)333-120(102)68-313-367(288,386)346-94-34-143(236-24-15-133(198)215-181(236)267)329-117(94)65-310-377(298,396)357-105-45-154(248-77-207-157-161(248)218-173(202)220-171(157)259)338-125(105)73-318-369(290,388)348-96-36-145(238-26-17-135(200)217-183(238)269)323-111(96)59-304-362(283,381)341-89-29-138(231-19-10-128(193)210-176(231)262)325-113(89)61-306-371(292,390)350-98-38-147(241-49-81(3)165(253)224-186(241)272)331-118(98)66-311-365(286,384)344-92-32-141(234-22-13-131(196)213-179(234)265)324-112(92)60-305-370(291,389)349-97-37-146(330-108(97)56-300-359(278,279)280)240-48-80(2)164(252)223-185(240)271/h9-26,47-54,75-78,87-126,136-155,250H,27-46,55-74H2,1-8H3,(H,281,379)(H,282,380)(H,283,381)(H,284,382)(H,285,383)(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)(H2,192,209,261)(H2,193,210,262)(H2,194,211,263)(H2,195,212,264)(H2,196,213,265)(H2,197,214,266)(H2,198,215,267)(H2,199,216,268)(H2,200,217,269)(H2,201,204,205)(H,222,251,270)(H,223,252,271)(H,224,253,272)(H,225,254,273)(H,226,255,274)(H,227,256,275)(H,228,257,276)(H,229,258,277)(H2,278,279,280)(H3,202,218,220,259)(H3,203,219,221,260)
InChIKey
MNNUUPABIROXOM-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-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-(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-(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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6326.525 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6327.5323 311.5
[M+Na]+ 6349.5142 311.5
[M-H]- 6325.5177 311.5
[M+NH4]+ 6344.5588 311.5
[M+K]+ 6365.4882 311.5
[M+H-H2O]+ 6309.5223 311.5
[M+HCOO]- 6371.5232 311.5
[M+CH3COO]- 6385.5389 311.5
[M+Na-2H]- 6347.4997 311.5
[M]+ 6326.5245 311.5
[M]- 6326.5255 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.