CID 16134040

Agaagactcatctttcaa

Structural Information

Molecular Formula
C196H248N71O120P20
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=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=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)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=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=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C196H247N71O120P20/c1-79-36-252(190(282)241-175(79)269)130-16-86(268)106(349-130)44-330-389(291,292)379-97-27-141(259-70-224-150-159(201)210-63-217-166(150)259)360-117(97)55-343-402(317,318)382-101-31-145(263-74-228-154-163(205)214-67-221-170(154)263)363-120(101)57-342-394(301,302)373-91-20-134(251-15-11-129(200)236-189(251)281)353-110(91)47-333-396(305,306)375-93-23-137(255-39-82(4)178(272)244-193(255)285)357-114(93)51-337-399(311,312)378-96-26-140(258-42-85(7)181(275)247-196(258)288)358-115(96)52-338-398(309,310)377-95-25-139(257-41-84(6)180(274)246-195(257)287)356-113(95)50-336-391(295,296)370-88-17-131(248-12-8-126(197)233-186(248)278)351-108(88)45-331-397(307,308)376-94-24-138(256-40-83(5)179(273)245-194(256)286)359-116(94)53-339-401(315,316)381-100-30-144(262-73-227-153-162(204)213-66-220-169(153)262)362-119(100)56-341-393(299,300)372-90-19-133(250-14-10-128(199)235-188(250)280)352-109(90)46-332-395(303,304)374-92-22-136(254-38-81(3)177(271)243-192(254)284)355-112(92)49-335-392(297,298)371-89-18-132(249-13-9-127(198)234-187(249)279)354-111(89)48-334-400(313,314)380-99-29-143(261-72-226-152-161(203)212-65-219-168(152)261)365-122(99)59-345-406(325,326)386-105-35-149(267-78-232-158-174(267)238-185(209)240-183(158)277)368-125(105)62-348-405(323,324)385-103-33-147(265-76-230-156-165(207)216-69-223-172(156)265)364-121(103)58-344-403(319,320)383-102-32-146(264-75-229-155-164(206)215-68-222-171(155)264)366-123(102)60-346-407(327,328)387-104-34-148(266-77-231-157-173(266)237-184(208)239-182(157)276)367-124(104)61-347-404(321,322)384-98-28-142(260-71-225-151-160(202)211-64-218-167(151)260)361-118(98)54-340-390(293,294)369-87-21-135(350-107(87)43-329-388(289)290)253-37-80(2)176(270)242-191(253)283/h8-15,36-42,63-78,86-125,130-149,268H,16-35,43-62H2,1-7H3,(H54-,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328)/p+1
InChIKey
NOCBZPKKPGSFOO-UHFFFAOYSA-O
Compound name
[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-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-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]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-(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]oxyoxolan-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]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

0
References

0
Patents

6135.024 Da
Monoisotopic Mass

-36.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6136.0313 311.5
[M+Na]+ 6158.0132 311.5
[M-H]- 6134.0167 311.5
[M+NH4]+ 6153.0578 311.5
[M+K]+ 6173.9872 311.5
[M+H-H2O]+ 6118.0213 311.5
[M+HCOO]- 6180.0222 311.5
[M+CH3COO]- 6194.0379 311.5
[M+Na-2H]- 6155.9987 311.5
[M]+ 6135.0235 311.5
[M]- 6135.0245 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.