CID 16134041

Caatctacctgaaagctt

Structural Information

Molecular Formula
C195H246N75O119P20
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(OC1CO[P+](=O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)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=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)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=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C195H245N75O119P20/c1-77-36-256(191(286)246-173(77)272)133-22-89(377-391(293,294)332-42-102-82(271)16-127(351-102)267-73-229-153-169(267)238-182(207)242-178(153)277)109(358-133)48-341-399(309,310)379-91-24-135(258-38-79(3)175(274)248-193(258)288)359-110(91)49-338-396(303,304)375-88-21-132(255-15-10-126(200)237-190(255)285)357-108(88)47-337-403(317,318)388-100-34-145(269-75-231-155-171(269)240-184(209)244-180(155)279)370-121(100)60-350-408(327,328)387-99-33-143(266-72-228-152-162(206)216-66-222-168(152)266)367-118(99)57-347-406(323,324)385-97-31-141(264-70-226-150-160(204)214-64-220-166(150)264)366-117(97)56-346-407(325,326)386-98-32-142(265-71-227-151-161(205)215-65-221-167(151)265)368-119(98)58-348-409(329,330)389-101-35-146(270-76-232-156-172(270)241-185(210)245-181(156)280)369-120(101)59-349-401(313,314)381-93-26-137(260-40-81(5)177(276)250-195(260)290)361-112(93)51-340-394(299,300)373-86-19-130(253-13-8-124(198)235-188(253)283)354-105(86)44-334-393(297,298)372-85-18-129(252-12-7-123(197)234-187(252)282)356-107(85)46-336-402(315,316)382-94-28-138(261-67-223-147-157(201)211-61-217-163(147)261)364-115(94)54-344-400(311,312)380-92-25-136(259-39-80(4)176(275)249-194(259)289)360-111(92)50-339-395(301,302)374-87-20-131(254-14-9-125(199)236-189(254)284)355-106(87)45-335-398(307,308)378-90-23-134(257-37-78(2)174(273)247-192(257)287)362-113(90)52-342-404(319,320)383-95-29-139(262-68-224-148-158(202)212-62-218-164(148)262)365-116(95)55-345-405(321,322)384-96-30-140(263-69-225-149-159(203)213-63-219-165(149)263)363-114(96)53-343-397(305,306)376-84-17-128(251-11-6-122(196)233-186(251)281)353-104(84)43-333-392(295,296)371-83-27-144(352-103(83)41-331-390(291)292)268-74-230-154-170(268)239-183(208)243-179(154)278/h6-15,36-40,61-76,82-121,127-146,271H,16-35,41-60H2,1-5H3,(H58-,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330)/p+1
InChIKey
PNUYALOOFJKTSC-UHFFFAOYSA-O
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-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-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-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]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-(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]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-(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-(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]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6161.0254 Da
Monoisotopic Mass

-38.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6162.0327 311.5
[M+Na]+ 6184.0146 311.5
[M-H]- 6160.0181 311.5
[M+NH4]+ 6179.0592 311.5
[M+K]+ 6199.9886 311.5
[M+H-H2O]+ 6144.0227 311.5
[M+HCOO]- 6206.0236 311.5
[M+CH3COO]- 6220.0393 311.5
[M+Na-2H]- 6182.0001 311.5
[M]+ 6161.0249 311.5
[M]- 6161.0259 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.