CID 16204560

Ul102anti-b

Structural Information

Molecular Formula
C204H259N75O108P20S20
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(=S)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)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)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=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)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C204H259N75O108P20S20/c1-78-40-265(199(301)253-173(78)282)132-19-84(281)106(348-132)47-327-388(307,408)375-92-27-139(266-41-79(2)174(283)254-200(266)302)355-113(92)54-334-391(310,411)370-88-23-135(261-15-9-128(207)235-195(261)297)351-109(88)50-330-396(315,416)376-93-28-140(267-42-80(3)175(284)255-201(267)303)356-114(93)55-335-392(311,412)371-89-24-136(262-16-10-129(208)236-196(262)298)352-110(89)51-331-400(319,420)380-97-32-144(271-69-224-153-162(211)220-67-222-164(153)271)361-119(97)60-340-397(316,417)377-94-29-141(268-43-81(4)176(285)256-202(268)304)357-115(94)56-336-403(322,423)381-98-33-145(272-70-225-154-163(212)221-68-223-165(154)272)360-118(98)59-339-393(312,413)373-90-25-137(263-17-11-130(209)237-197(263)299)350-108(90)49-329-390(309,410)369-87-22-134(260-14-8-127(206)234-194(260)296)353-111(87)52-332-402(321,422)383-100-35-148(275-73-228-157-168(275)241-188(215)248-181(157)290)364-122(100)63-343-398(317,418)378-95-30-142(269-44-82(5)177(286)257-203(269)305)359-117(95)58-338-405(324,425)385-102-37-150(277-75-230-159-170(277)243-190(217)250-183(159)292)366-124(102)65-345-407(326,427)387-104-39-152(279-77-232-161-172(279)245-192(219)252-185(161)294)367-125(104)66-346-406(325,426)386-103-38-151(278-76-231-160-171(278)244-191(218)251-184(160)293)365-123(103)64-344-399(318,419)379-96-31-143(270-45-83(6)178(287)258-204(270)306)358-116(96)57-337-404(323,424)384-101-36-149(276-74-229-158-169(276)242-189(216)249-182(158)291)363-121(101)62-342-395(314,415)374-91-26-138(264-18-12-131(210)238-198(264)300)354-112(91)53-333-401(320,421)382-99-34-147(274-72-227-156-167(274)240-187(214)247-180(156)289)362-120(99)61-341-394(313,414)372-86-21-133(259-13-7-126(205)233-193(259)295)349-107(86)48-328-389(308,409)368-85-20-146(347-105(85)46-280)273-71-226-155-166(273)239-186(213)246-179(155)288/h7-18,40-45,67-77,84-125,132-152,280-281H,19-39,46-66H2,1-6H3,(H,307,408)(H,308,409)(H,309,410)(H,310,411)(H,311,412)(H,312,413)(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)(H2,205,233,295)(H2,206,234,296)(H2,207,235,297)(H2,208,236,298)(H2,209,237,299)(H2,210,238,300)(H2,211,220,222)(H2,212,221,223)(H,253,282,301)(H,254,283,302)(H,255,284,303)(H,256,285,304)(H,257,286,305)(H,258,287,306)(H3,213,239,246,288)(H3,214,240,247,289)(H3,215,241,248,290)(H3,216,242,249,291)(H3,217,243,250,292)(H3,218,244,251,293)(H3,219,245,252,294)
InChIKey
XDXIDKICWAATEI-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[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-[[[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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)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-sulfanylphosphoryl]oxymethyl]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]-5-(4-amino-2-oxopyrimidin-1-yl)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]-5-(6-aminopurin-9-yl)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-(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]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6745.6245 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6746.6318 311.5
[M+Na]+ 6768.6137 311.5
[M-H]- 6744.6172 311.5
[M+NH4]+ 6763.6583 311.5
[M+K]+ 6784.5877 311.5
[M+H-H2O]+ 6728.6218 311.5
[M+HCOO]- 6790.6227 311.5
[M+CH3COO]- 6804.6384 311.5
[M+Na-2H]- 6766.5992 311.5
[M]+ 6745.6240 311.5
[M]- 6745.6250 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.