CID 16132017

Np-aug-ran

Structural Information

Molecular Formula
C197H247N76O122P20
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=C(N=CN=C21)N)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=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)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=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C197H246N76O122P20/c1-74-33-257(192(291)248-169(74)275)123-13-80(274)100(357-123)40-338-397(299,300)385-93-26-136(267-67-224-147-162(267)234-182(205)241-175(147)281)370-113(93)52-351-404(313,314)383-87-20-130(261-37-78(5)173(279)252-196(261)295)363-106(87)45-343-399(303,304)378-82-14-124(254-10-7-120(198)231-189(254)288)361-104(82)43-341-407(319,320)390-94-27-137(268-68-225-148-163(268)235-183(206)242-176(148)282)371-114(94)53-350-401(307,308)380-84-16-126(256-12-9-122(200)233-191(256)290)360-103(84)42-340-406(317,318)386-89-22-132(263-63-220-143-154(201)212-59-216-158(143)263)368-111(89)50-348-410(325,326)387-90-23-133(264-64-221-144-155(202)213-60-217-159(144)264)366-109(90)48-346-400(305,306)379-83-15-125(255-11-8-121(199)232-190(255)289)359-102(83)41-339-402(309,310)381-86-19-129(260-36-77(4)172(278)251-195(260)294)364-107(86)46-344-408(321,322)391-95-28-138(269-69-226-149-164(269)236-184(207)243-177(149)283)373-116(95)55-353-412(329,330)389-92-25-135(266-66-223-146-157(204)215-62-219-161(146)266)369-112(92)51-349-413(331,332)393-98-31-141(272-72-229-152-167(272)239-187(210)246-180(152)286)376-119(98)58-356-414(333,334)394-97-30-140(271-71-228-151-166(271)238-186(209)245-179(151)285)372-115(97)54-352-405(315,316)384-88-21-131(262-38-79(6)174(280)253-197(262)296)365-108(88)47-345-409(323,324)392-96-29-139(270-70-227-150-165(270)237-185(208)244-178(150)284)375-118(96)57-355-415(335,336)395-99-32-142(273-73-230-153-168(273)240-188(211)247-181(153)287)374-117(99)56-354-411(327,328)388-91-24-134(265-65-222-145-156(203)214-61-218-160(145)265)367-110(91)49-347-403(311,312)382-85-18-128(259-35-76(3)171(277)250-194(259)293)362-105(85)44-342-398(301,302)377-81-17-127(358-101(81)39-337-396(297)298)258-34-75(2)170(276)249-193(258)292/h7-12,33-38,59-73,80-119,123-142,274H,13-32,39-58H2,1-6H3,(H60-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336)/p+1
InChIKey
JLRACEBWQQUPER-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-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-(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-(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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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-(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

6248.021 Da
Monoisotopic Mass

-39.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6249.0283 311.5
[M+Na]+ 6271.0102 311.5
[M-H]- 6247.0137 311.5
[M+NH4]+ 6266.0548 311.5
[M+K]+ 6286.9842 311.5
[M+H-H2O]+ 6231.0183 311.5
[M+HCOO]- 6293.0192 311.5
[M+CH3COO]- 6307.0349 311.5
[M+Na-2H]- 6268.9957 311.5
[M]+ 6248.0205 311.5
[M]- 6248.0215 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.