CID 16134043

Aaacacccttgtttctac

Structural Information

Molecular Formula
C194H248N67O121P20
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=NC2=C(N=CN=C21)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=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C194H247N67O121P20/c1-80-40-248(188(277)235-173(80)263)133-20-87(262)107(344-133)48-325-384(286,287)365-89-21-134(242-14-8-127(195)227-182(242)271)346-109(89)49-329-397(312,313)378-103-36-149(258-76-223-156-163(204)211-70-217-169(156)258)360-123(103)63-340-395(308,309)375-99-31-144(253-45-85(6)178(268)240-193(253)282)353-116(99)56-333-389(296,297)369-93-25-138(246-18-12-131(199)231-186(246)275)349-112(93)52-328-391(300,301)371-95-27-140(249-41-81(2)174(264)236-189(249)278)354-117(95)57-334-393(304,305)373-97-29-142(251-43-83(4)176(266)238-191(251)280)355-118(97)58-335-394(306,307)374-98-30-143(252-44-84(5)177(267)239-192(252)281)357-120(98)60-337-400(318,319)382-106-39-152(261-79-226-159-172(261)233-181(207)234-180(159)270)363-126(106)66-343-396(310,311)376-100-32-145(254-46-86(7)179(269)241-194(254)283)356-119(100)59-336-392(302,303)372-96-28-141(250-42-82(3)175(265)237-190(250)279)352-115(96)55-332-388(294,295)368-92-24-137(245-17-11-130(198)230-185(245)274)348-111(92)51-327-386(290,291)366-90-22-135(243-15-9-128(196)228-183(243)272)347-110(90)50-326-387(292,293)367-91-23-136(244-16-10-129(197)229-184(244)273)350-113(91)53-330-398(314,315)377-102-35-148(257-75-222-155-162(203)210-69-216-168(155)257)359-122(102)62-339-390(298,299)370-94-26-139(247-19-13-132(200)232-187(247)276)351-114(94)54-331-399(316,317)379-104-37-150(259-77-224-157-164(205)212-71-218-170(157)259)361-124(104)64-341-402(322,323)381-105-38-151(260-78-225-158-165(206)213-72-219-171(158)260)362-125(105)65-342-401(320,321)380-101-34-147(256-74-221-154-161(202)209-68-215-167(154)256)358-121(101)61-338-385(288,289)364-88-33-146(345-108(88)47-324-383(284)285)255-73-220-153-160(201)208-67-214-166(153)255/h8-19,40-46,67-79,87-126,133-152,262H,20-39,47-66H2,1-7H3,(H53-,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323)/p+1
InChIKey
IFHWKVZNIJNYJG-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-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-(6-aminopurin-9-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-(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-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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-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-(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]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6071.0063 Da
Monoisotopic Mass

-36.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6072.0136 311.5
[M+Na]+ 6093.9955 311.5
[M-H]- 6069.9990 311.5
[M+NH4]+ 6089.0401 311.5
[M+K]+ 6109.9695 311.5
[M+H-H2O]+ 6054.0036 311.5
[M+HCOO]- 6116.0045 311.5
[M+CH3COO]- 6130.0202 311.5
[M+Na-2H]- 6091.9810 311.5
[M]+ 6071.0058 311.5
[M]- 6071.0068 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.