CID 16130808

G-g-g-g-t-g-g-g-t-g-g-g-t-g-g-g-t-t

Structural Information

Molecular Formula
C190H236N77O121P19
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)O)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)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=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=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=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C190H236N77O121P19/c1-64-26-249(185(288)243-153(64)269)108-7-70(268)89(352-108)32-334-390(297,298)371-71-8-109(250-27-65(2)154(270)244-186(250)289)353-91(71)34-335-391(299,300)372-72-9-110(251-28-66(3)155(271)245-187(251)290)354-92(72)35-336-396(309,310)377-77-14-115(256-52-205-128-141(256)218-173(192)231-160(128)276)363-100(77)43-344-404(325,326)385-85-22-123(264-60-213-136-149(264)226-181(200)239-168(136)284)367-104(85)47-348-400(317,318)381-81-18-119(260-56-209-132-145(260)222-177(196)235-164(132)280)359-96(81)39-340-392(301,302)373-73-10-111(252-29-67(4)156(272)246-188(252)291)355-93(73)36-337-397(311,312)378-78-15-116(257-53-206-129-142(257)219-174(193)232-161(129)277)364-101(78)44-345-405(327,328)386-86-23-124(265-61-214-137-150(265)227-182(201)240-169(137)285)368-105(86)48-349-401(319,320)382-82-19-120(261-57-210-133-146(261)223-178(197)236-165(133)281)360-97(82)40-341-393(303,304)374-74-11-112(253-30-68(5)157(273)247-189(253)292)356-94(74)37-338-398(313,314)379-79-16-117(258-54-207-130-143(258)220-175(194)233-162(130)278)365-102(79)45-346-406(329,330)387-87-24-125(266-62-215-138-151(266)228-183(202)241-170(138)286)369-106(87)49-350-402(321,322)383-83-20-121(262-58-211-134-147(262)224-179(198)237-166(134)282)361-98(83)41-342-394(305,306)375-75-12-113(254-31-69(6)158(274)248-190(254)293)357-95(75)38-339-399(315,316)380-80-17-118(259-55-208-131-144(259)221-176(195)234-163(131)279)366-103(80)46-347-407(331,332)388-88-25-126(267-63-216-139-152(267)229-184(203)242-171(139)287)370-107(88)50-351-403(323,324)384-84-21-122(263-59-212-135-148(263)225-180(199)238-167(135)283)362-99(84)42-343-395(307,308)376-76-13-114(358-90(76)33-333-389(294,295)296)255-51-204-127-140(255)217-172(191)230-159(127)275/h26-31,51-63,70-126,268H,7-25,32-50H2,1-6H3,(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)(H,331,332)(H,243,269,288)(H,244,270,289)(H,245,271,290)(H,246,272,291)(H,247,273,292)(H,248,274,293)(H2,294,295,296)(H3,191,217,230,275)(H3,192,218,231,276)(H3,193,219,232,277)(H3,194,220,233,278)(H3,195,221,234,279)(H3,196,222,235,280)(H3,197,223,236,281)(H3,198,224,237,282)(H3,199,225,238,283)(H3,200,226,239,284)(H3,201,227,240,285)(H3,202,228,241,286)(H3,203,229,242,287)
InChIKey
KOTVRCCGBALVEL-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6119.9697 Da
Monoisotopic Mass

-42.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6120.9770 311.5
[M+Na]+ 6142.9589 311.5
[M-H]- 6118.9624 311.5
[M+NH4]+ 6138.0035 311.5
[M+K]+ 6158.9329 311.5
[M+H-H2O]+ 6102.9670 311.5
[M+HCOO]- 6164.9679 311.5
[M+CH3COO]- 6178.9836 311.5
[M+Na-2H]- 6140.9444 311.5
[M]+ 6119.9692 311.5
[M]- 6119.9702 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.