CID 16197349

Gag atc cta cct tgt tat gt

Structural Information

Molecular Formula
C196H250N68O125P20
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(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)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=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=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C196H250N68O125P20/c1-77-37-249(189(282)237-169(77)266)129-17-85(265)105(351-129)45-332-391(293,294)383-102-34-146(262-74-222-154-166(262)230-182(206)234-178(154)275)368-122(102)62-348-401(313,314)381-96-28-140(256-44-84(8)176(273)244-196(256)289)361-116(96)56-342-405(321,322)385-99-30-142(258-70-218-150-158(202)210-66-214-162(150)258)365-119(99)59-345-400(311,312)379-94-26-138(254-42-82(6)174(271)242-194(254)287)358-113(94)53-339-398(307,308)377-92-24-136(252-40-80(4)172(269)240-192(252)285)362-117(92)57-343-407(325,326)388-103-35-147(263-75-223-155-167(263)231-183(207)235-179(155)276)369-123(103)63-349-402(315,316)380-95-27-139(255-43-83(7)175(272)243-195(255)288)359-114(95)54-340-397(305,306)376-91-23-135(251-39-79(3)171(268)239-191(251)284)356-111(91)51-337-394(299,300)373-88-20-132(247-15-11-127(199)227-187(247)280)353-108(88)48-334-393(297,298)372-87-19-131(246-14-10-126(198)226-186(246)279)355-110(87)50-336-404(319,320)384-98-29-141(257-69-217-149-157(201)209-65-213-161(149)257)364-118(98)58-344-399(309,310)378-93-25-137(253-41-81(5)173(270)241-193(253)286)357-112(93)52-338-395(301,302)374-89-21-133(248-16-12-128(200)228-188(248)281)352-107(89)47-333-392(295,296)371-86-18-130(245-13-9-125(197)225-185(245)278)354-109(86)49-335-396(303,304)375-90-22-134(250-38-78(2)170(267)238-190(250)283)360-115(90)55-341-406(323,324)386-100-31-143(259-71-219-151-159(203)211-67-215-163(151)259)367-121(100)61-347-409(329,330)389-104-36-148(264-76-224-156-168(264)232-184(208)236-180(156)277)370-124(104)64-350-408(327,328)387-101-32-144(260-72-220-152-160(204)212-68-216-164(152)260)366-120(101)60-346-403(317,318)382-97-33-145(363-106(97)46-331-390(290,291)292)261-73-221-153-165(261)229-181(205)233-177(153)274/h9-16,37-44,65-76,85-124,129-148,265H,17-36,45-64H2,1-8H3,(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H2,197,225,278)(H2,198,226,279)(H2,199,227,280)(H2,200,228,281)(H2,201,209,213)(H2,202,210,214)(H2,203,211,215)(H2,204,212,216)(H,237,266,282)(H,238,267,283)(H,239,268,284)(H,240,269,285)(H,241,270,286)(H,242,271,287)(H,243,272,288)(H,244,273,289)(H2,290,291,292)(H3,205,229,233,274)(H3,206,230,234,275)(H3,207,231,235,276)(H3,208,232,236,277)
InChIKey
UDMOMXULJZMQNB-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6175.005 Da
Monoisotopic Mass

-39.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6176.0123 311.5
[M+Na]+ 6197.9942 311.5
[M-H]- 6173.9977 311.5
[M+NH4]+ 6193.0388 311.5
[M+K]+ 6213.9682 311.5
[M+H-H2O]+ 6158.0023 311.5
[M+HCOO]- 6220.0032 311.5
[M+CH3COO]- 6234.0189 311.5
[M+Na-2H]- 6195.9797 311.5
[M]+ 6175.0045 311.5
[M]- 6175.0055 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.