CID 16130378

Gcatcaagcagctccaggca

Structural Information

Molecular Formula
C193H243N80O116P20
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(OC1CO[P+](=O)O)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=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C193H242N80O116P20/c1-76-37-261(192(289)252-173(76)275)133-25-87(379-399(309,310)335-44-103-82(20-128(356-103)256-12-5-120(196)237-187(256)284)373-393(297,298)334-43-102-84(22-130(355-102)258-14-7-122(198)239-189(258)286)376-396(303,304)344-52-111-92(31-138(364-111)267-69-228-149-160(205)216-63-222-166(149)267)384-407(325,326)349-57-116-97(36-144(369-116)273-75-234-155-172(273)246-184(211)251-179(155)281)389-409(329,330)350-58-117-96(35-143(370-117)272-74-233-154-171(272)245-183(210)250-178(154)280)386-401(313,314)337-42-100-80(18-126(353-100)254-10-3-118(194)235-185(254)282)372-391(293,294)332-40-98-78(274)17-125(351-98)263-65-224-145-156(201)212-59-218-162(145)263)107(360-133)48-340-394(299,300)374-83-21-129(257-13-6-121(197)238-188(257)285)358-105(83)46-338-402(315,316)387-94-33-141(270-72-231-152-169(270)243-181(208)248-176(152)278)367-114(94)55-347-406(323,324)383-91-30-137(266-68-227-148-159(204)215-62-221-165(148)266)365-112(91)53-345-398(307,308)378-86-24-132(260-16-9-124(200)241-191(260)288)359-106(86)47-339-403(317,318)388-95-34-142(271-73-232-153-170(271)244-182(209)249-177(153)279)368-115(95)56-348-408(327,328)385-93-32-139(268-70-229-150-161(206)217-64-223-167(150)268)366-113(93)54-346-405(321,322)382-90-29-136(265-67-226-147-158(203)214-61-220-164(147)265)363-110(90)51-343-397(305,306)377-85-23-131(259-15-8-123(199)240-190(259)287)357-104(85)45-336-400(311,312)380-88-26-134(262-38-77(2)174(276)253-193(262)290)361-108(88)49-341-404(319,320)381-89-28-135(264-66-225-146-157(202)213-60-219-163(146)264)362-109(89)50-342-395(301,302)375-81-19-127(255-11-4-119(195)236-186(255)283)354-101(81)41-333-392(295,296)371-79-27-140(352-99(79)39-331-390(291)292)269-71-230-151-168(269)242-180(207)247-175(151)277/h3-16,37-38,59-75,78-117,125-144,274H,17-36,39-58H2,1-2H3,(H62-,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330)/p+1
InChIKey
GVWMEVRUWZHSFH-UHFFFAOYSA-O
Compound name
[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-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]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-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]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6156.0327 Da
Monoisotopic Mass

-40.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6157.0400 311.5
[M+Na]+ 6179.0219 311.5
[M-H]- 6155.0254 311.5
[M+NH4]+ 6174.0665 311.5
[M+K]+ 6194.9959 311.5
[M+H-H2O]+ 6139.0300 311.5
[M+HCOO]- 6201.0309 311.5
[M+CH3COO]- 6215.0466 311.5
[M+Na-2H]- 6177.0074 311.5
[M]+ 6156.0322 311.5
[M]- 6156.0332 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.