CID 16204573

Ul84anti-a

Structural Information

Molecular Formula
C206H259N79O108P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=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(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C206H259N79O108P20S20/c1-76-36-269(201(307)259-173(76)288)128-15-82(287)104(354-128)43-333-394(313,414)384-95-28-141(278-68-229-152-165(278)242-189(214)251-180(152)295)366-116(95)55-347-401(320,421)381-91-24-136(273-40-80(5)177(292)263-205(273)311)362-112(91)51-343-411(330,431)391-100-33-146(283-73-234-157-170(283)247-194(219)256-185(157)300)373-123(100)62-352-413(332,433)393-102-35-148(285-75-236-159-172(285)249-196(221)258-187(159)302)370-120(102)59-349-402(321,422)380-89-22-134(271-38-78(3)175(290)261-203(271)309)360-110(89)49-340-400(319,420)379-88-21-133(270-37-77(2)174(289)260-202(270)308)359-109(88)48-339-396(315,416)375-84-17-129(265-11-7-124(207)237-197(265)303)356-106(84)45-336-407(326,427)388-97-30-143(280-70-231-154-167(280)244-191(216)253-182(154)297)369-119(97)58-348-403(322,423)382-90-23-135(272-39-79(4)176(291)262-204(272)310)361-111(90)50-341-409(328,429)386-94-27-139(276-66-227-150-161(212)223-64-225-163(150)276)365-115(94)54-344-397(316,417)376-85-18-130(266-12-8-125(208)238-198(266)304)357-107(85)46-337-408(327,428)389-98-31-144(281-71-232-155-168(281)245-192(217)254-183(155)298)372-122(98)61-351-412(331,432)392-101-34-147(284-74-235-158-171(284)248-195(220)257-186(158)301)371-121(101)60-350-404(323,424)383-92-25-137(274-41-81(6)178(293)264-206(274)312)363-113(92)52-342-410(329,430)390-99-32-145(282-72-233-156-169(282)246-193(218)255-184(156)299)368-118(99)57-346-399(318,419)378-87-20-132(268-14-10-127(210)240-200(268)306)358-108(87)47-338-406(325,426)387-96-29-142(279-69-230-153-166(279)243-190(215)252-181(153)296)367-117(96)56-345-398(317,418)377-86-19-131(267-13-9-126(209)239-199(267)305)355-105(86)44-335-405(324,425)385-93-26-138(275-65-226-149-160(211)222-63-224-162(149)275)364-114(93)53-334-395(314,415)374-83-16-140(353-103(83)42-286)277-67-228-151-164(277)241-188(213)250-179(151)294/h7-14,36-41,63-75,82-123,128-148,286-287H,15-35,42-62H2,1-6H3,(H,313,414)(H,314,415)(H,315,416)(H,316,417)(H,317,418)(H,318,419)(H,319,420)(H,320,421)(H,321,422)(H,322,423)(H,323,424)(H,324,425)(H,325,426)(H,326,427)(H,327,428)(H,328,429)(H,329,430)(H,330,431)(H,331,432)(H,332,433)(H2,207,237,303)(H2,208,238,304)(H2,209,239,305)(H2,210,240,306)(H2,211,222,224)(H2,212,223,225)(H,259,288,307)(H,260,289,308)(H,261,290,309)(H,262,291,310)(H,263,292,311)(H,264,293,312)(H3,213,241,250,294)(H3,214,242,251,295)(H3,215,243,252,296)(H3,216,244,253,297)(H3,217,245,254,298)(H3,218,246,255,299)(H3,219,247,256,300)(H3,220,248,257,301)(H3,221,249,258,302)
InChIKey
VLKHNMKUDXYXKI-UHFFFAOYSA-N
Compound name
1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)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-(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]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6825.637 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6826.6443 311.5
[M+Na]+ 6848.6262 311.5
[M-H]- 6824.6297 311.5
[M+NH4]+ 6843.6708 311.5
[M+K]+ 6864.6002 311.5
[M+H-H2O]+ 6808.6343 311.5
[M+HCOO]- 6870.6352 311.5
[M+CH3COO]- 6884.6509 311.5
[M+Na-2H]- 6846.6117 311.5
[M]+ 6825.6365 311.5
[M]- 6825.6375 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.