CID 16204559

Ul102anti-a

Structural Information

Molecular Formula
C204H255N87O98P20S20
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(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=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)S)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)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=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C204H255N87O98P20S20/c1-80-36-277(203(307)269-185(80)294)136-22-89(376-390(309,410)329-39-104-82(293)15-130(350-104)271-9-3-124(205)253-197(271)301)110(356-136)45-335-401(320,421)381-94-27-141(282-70-243-154-167(214)227-62-235-175(154)282)361-115(94)50-340-405(324,425)384-97-30-144(285-73-246-157-170(217)230-65-238-178(157)285)362-116(97)51-341-403(322,423)382-95-28-142(283-71-244-155-168(215)228-63-236-176(155)283)359-113(95)48-338-393(312,413)373-86-19-133(274-12-6-127(208)256-200(274)304)352-106(86)41-331-392(311,412)371-85-18-132(273-11-5-126(207)255-199(273)303)355-109(85)44-334-400(319,420)386-99-32-147(288-76-249-160-181(288)260-193(220)265-188(160)297)369-123(99)58-348-409(328,429)389-102-35-150(291-79-252-163-184(291)263-196(223)268-191(163)300)368-122(102)57-347-397(316,417)377-90-23-137(278-37-81(2)186(295)270-204(278)308)357-111(90)46-336-402(321,422)380-93-26-140(281-69-242-153-166(213)226-61-234-174(153)281)358-112(93)47-337-394(313,414)374-87-20-134(275-13-7-128(209)257-201(275)305)353-107(87)42-332-399(318,419)379-92-25-139(280-68-241-152-165(212)225-60-233-173(152)280)364-118(92)53-343-407(326,427)387-101-34-149(290-78-251-162-183(290)262-195(222)267-190(162)299)367-121(101)56-346-396(315,416)375-88-21-135(276-14-8-129(210)258-202(276)306)354-108(88)43-333-398(317,418)378-91-24-138(279-67-240-151-164(211)224-59-232-172(151)279)360-114(91)49-339-404(323,424)383-96-29-143(284-72-245-156-169(216)229-64-237-177(156)284)363-117(96)52-342-406(325,426)385-98-31-145(286-74-247-158-171(218)231-66-239-179(158)286)365-119(98)54-344-408(327,428)388-100-33-148(289-77-250-161-182(289)261-194(221)266-189(161)298)366-120(100)55-345-395(314,415)372-84-17-131(272-10-4-125(206)254-198(272)302)351-105(84)40-330-391(310,411)370-83-16-146(349-103(83)38-292)287-75-248-159-180(287)259-192(219)264-187(159)296/h3-14,36-37,59-79,82-123,130-150,292-293H,15-35,38-58H2,1-2H3,(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)(H,327,428)(H,328,429)(H2,205,253,301)(H2,206,254,302)(H2,207,255,303)(H2,208,256,304)(H2,209,257,305)(H2,210,258,306)(H2,211,224,232)(H2,212,225,233)(H2,213,226,234)(H2,214,227,235)(H2,215,228,236)(H2,216,229,237)(H2,217,230,238)(H2,218,231,239)(H,269,294,307)(H,270,295,308)(H3,219,259,264,296)(H3,220,260,265,297)(H3,221,261,266,298)(H3,222,262,267,299)(H3,223,263,268,300)
InChIKey
PCQPSGFSOXPVOL-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[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-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-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]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-(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]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-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6749.681 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6750.6883 311.5
[M+Na]+ 6772.6702 311.5
[M-H]- 6748.6737 311.5
[M+NH4]+ 6767.7148 311.5
[M+K]+ 6788.6442 311.5
[M+H-H2O]+ 6732.6783 311.5
[M+HCOO]- 6794.6792 311.5
[M+CH3COO]- 6808.6949 311.5
[M+Na-2H]- 6770.6557 311.5
[M]+ 6749.6805 311.5
[M]- 6749.6815 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.