CID 16130382

Ttgaaacccgagaacatcat

Structural Information

Molecular Formula
C195H245N78O116P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO[P+](=O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)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=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)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=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C195H244N78O116P20/c1-78-35-259(192(287)250-177(78)275)127-15-82(274)102(351-127)40-332-391(293,294)379-91-24-136(263-67-228-147-158(201)212-59-220-166(147)263)360-111(91)48-340-395(301,302)374-87-19-131(257-13-8-125(199)242-190(257)285)355-106(87)43-335-398(307,308)377-90-23-135(262-38-81(4)180(278)253-195(262)290)359-110(90)47-339-402(315,316)382-94-27-139(266-70-231-150-161(204)215-62-223-169(150)266)361-112(94)49-341-396(303,304)375-88-20-132(258-14-9-126(200)243-191(258)286)357-108(88)45-337-401(313,314)381-93-26-138(265-69-230-149-160(203)214-61-222-168(149)265)363-114(93)51-343-404(319,320)384-96-29-141(268-72-233-152-163(206)217-64-225-171(152)268)366-117(96)54-346-409(329,330)389-101-34-146(273-77-238-157-176(273)246-186(211)249-183(157)281)370-121(101)58-350-406(323,324)386-98-31-143(270-74-235-154-165(208)219-66-227-173(154)270)367-118(98)55-347-407(325,326)387-99-32-144(271-75-236-155-174(271)244-184(209)247-181(155)279)368-119(99)56-348-397(305,306)376-86-18-130(256-12-7-124(198)241-189(256)284)354-105(86)42-334-393(297,298)372-84-16-128(254-10-5-122(196)239-187(254)282)353-104(84)41-333-394(299,300)373-85-17-129(255-11-6-123(197)240-188(255)283)356-107(85)44-336-400(311,312)380-92-25-137(264-68-229-148-159(202)213-60-221-167(148)264)362-113(92)50-342-403(317,318)383-95-28-140(267-71-232-151-162(205)216-63-224-170(151)267)364-115(95)52-344-405(321,322)385-97-30-142(269-73-234-153-164(207)218-65-226-172(153)269)365-116(97)53-345-408(327,328)388-100-33-145(272-76-237-156-175(272)245-185(210)248-182(156)280)369-120(100)57-349-399(309,310)378-89-22-134(261-37-80(3)179(277)252-194(261)289)358-109(89)46-338-392(295,296)371-83-21-133(352-103(83)39-331-390(291)292)260-36-79(2)178(276)251-193(260)288/h5-14,35-38,59-77,82-121,127-146,274H,15-34,39-58H2,1-4H3,(H58-,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330)/p+1
InChIKey
OWWQQKNPKRDVTG-UHFFFAOYSA-O
Compound name
[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[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]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6154.0425 Da
Monoisotopic Mass

-37.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6155.0498 311.5
[M+Na]+ 6177.0317 311.5
[M-H]- 6153.0352 311.5
[M+NH4]+ 6172.0763 311.5
[M+K]+ 6193.0057 311.5
[M+H-H2O]+ 6137.0398 311.5
[M+HCOO]- 6199.0407 311.5
[M+CH3COO]- 6213.0564 311.5
[M+Na-2H]- 6175.0172 311.5
[M]+ 6154.0420 311.5
[M]- 6154.0430 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.