CID 49767712

Acgcgatgggctggctcta

Structural Information

Molecular Formula
C204H257N81O127P21
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(OC1CO[P+](=O)O)N1C=CC(=NC1=O)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=NC2=C1N=C(NC2=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=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)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=C(C(=O)NC1=O)C)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)O
InChI
InChI=1S/C204H256N81O127P21/c1-77-38-271(201(305)261-175(77)287)136-24-88(399-421(325,326)353-44-104-83(19-131(374-104)266-12-6-124(206)240-196(266)300)394-416(315,316)359-50-110-89(25-137(380-110)272-39-78(2)176(288)262-202(272)306)400-422(327,328)363-54-113-92(28-140(383-113)275-66-228-150-161(211)222-63-225-164(150)275)403-414(311,312)352-43-102-81(286)17-129(372-102)278-69-231-153-167(278)245-187(214)253-179(153)291)109(379-136)49-358-417(317,318)395-84-20-132(267-13-7-125(207)241-197(267)301)376-106(84)46-355-427(337,338)407-96-32-144(280-71-233-155-169(280)247-189(216)255-181(155)293)390-120(96)60-369-431(345,346)410-99-35-147(283-74-236-158-172(283)250-192(219)258-184(158)296)388-118(99)58-367-423(329,330)401-90-26-138(273-40-79(3)177(289)263-203(273)307)381-111(90)51-360-418(319,320)396-85-21-133(268-14-8-126(208)242-198(268)302)377-107(85)47-356-428(339,340)408-97-33-145(281-72-234-156-170(281)248-190(217)256-182(156)294)391-121(97)61-370-433(349,350)412-101-37-149(285-76-238-160-174(285)252-194(221)260-186(160)298)392-122(101)62-371-432(347,348)411-100-36-148(284-75-237-159-173(284)251-193(220)259-185(159)297)389-119(100)59-368-424(331,332)402-91-27-139(274-41-80(4)178(290)264-204(274)308)382-112(91)52-361-429(341,342)405-94-30-142(277-68-230-152-163(213)224-65-227-166(152)277)385-115(94)55-364-430(343,344)409-98-34-146(282-73-235-157-171(282)249-191(218)257-183(157)295)387-117(98)57-366-420(323,324)398-87-23-135(270-16-10-128(210)244-200(270)304)378-108(87)48-357-426(335,336)406-95-31-143(279-70-232-154-168(279)246-188(215)254-180(154)292)386-116(95)56-365-419(321,322)397-86-22-134(269-15-9-127(209)243-199(269)303)375-105(86)45-354-425(333,334)404-93-29-141(276-67-229-151-162(212)223-64-226-165(151)276)384-114(93)53-362-415(313,314)393-82-18-130(373-103(82)42-351-413(309)310)265-11-5-123(205)239-195(265)299/h5-16,38-41,63-76,81-122,129-149,286H,17-37,42-62H2,1-4H3,(H66-,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350)/p+1
InChIKey
XPEXUQQSRSZCAN-UHFFFAOYSA-O
Compound name
[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-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-hydroxyoxolan-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-(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]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]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-(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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

82
Patents

6523.063 Da
Monoisotopic Mass

-44.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6524.0703 311.5
[M+Na]+ 6546.0522 311.5
[M-H]- 6522.0557 311.5
[M+NH4]+ 6541.0968 311.5
[M+K]+ 6562.0262 311.5
[M+H-H2O]+ 6506.0603 311.5
[M+HCOO]- 6568.0612 311.5
[M+CH3COO]- 6582.0769 311.5
[M+Na-2H]- 6544.0377 311.5
[M]+ 6523.0625 311.5
[M]- 6523.0635 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.