CID 16130810

A-g-g-t-g-g-g-t-g-g-g-t-g-g-g-t-t

Structural Information

Molecular Formula
C180H223N75O113P18
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)O)N1C=NC2=C(N=CN=C21)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)O
InChI
InChI=1S/C180H223N75O113P18/c1-61-24-238(176(274)233-147(61)257)102-6-66(256)84(334-102)29-317-370(282,283)352-67-7-103(239-25-62(2)148(258)234-177(239)275)335-86(67)31-318-375(292,293)357-72-12-108(244-49-197-121-135(244)209-164(182)221-152(121)262)344-94(72)39-326-383(308,309)365-80-20-116(252-57-205-129-143(252)217-172(190)229-160(129)270)348-98(80)43-330-379(300,301)361-76-16-112(248-53-201-125-139(248)213-168(186)225-156(125)266)340-90(76)35-322-371(284,285)353-68-8-104(240-26-63(3)149(259)235-178(240)276)336-87(68)32-319-376(294,295)358-73-13-109(245-50-198-122-136(245)210-165(183)222-153(122)263)345-95(73)40-327-384(310,311)366-81-21-117(253-58-206-130-144(253)218-173(191)230-161(130)271)349-99(81)44-331-380(302,303)362-77-17-113(249-54-202-126-140(249)214-169(187)226-157(126)267)341-91(77)36-323-372(286,287)354-69-9-105(241-27-64(4)150(260)236-179(241)277)337-88(69)33-320-377(296,297)359-74-14-110(246-51-199-123-137(246)211-166(184)223-154(123)264)346-96(74)41-328-385(312,313)367-82-22-118(254-59-207-131-145(254)219-174(192)231-162(131)272)350-100(82)45-332-381(304,305)363-78-18-114(250-55-203-127-141(250)215-170(188)227-158(127)268)342-92(78)37-324-373(288,289)355-70-10-106(242-28-65(5)151(261)237-180(242)278)338-89(70)34-321-378(298,299)360-75-15-111(247-52-200-124-138(247)212-167(185)224-155(124)265)347-97(75)42-329-386(314,315)368-83-23-119(255-60-208-132-146(255)220-175(193)232-163(132)273)351-101(83)46-333-382(306,307)364-79-19-115(251-56-204-128-142(251)216-171(189)228-159(128)269)343-93(79)38-325-374(290,291)356-71-11-107(339-85(71)30-316-369(279,280)281)243-48-196-120-133(181)194-47-195-134(120)243/h24-28,47-60,66-119,256H,6-23,29-46H2,1-5H3,(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H2,181,194,195)(H,233,257,274)(H,234,258,275)(H,235,259,276)(H,236,260,277)(H,237,261,278)(H2,279,280,281)(H3,182,209,221,262)(H3,183,210,222,263)(H3,184,211,223,264)(H3,185,212,224,265)(H3,186,213,225,266)(H3,187,214,226,267)(H3,188,215,227,268)(H3,189,216,228,269)(H3,190,217,229,270)(H3,191,218,230,271)(H3,192,219,231,272)(H3,193,220,232,273)
InChIKey
WUMRXQHREMRLJQ-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-(6-aminopurin-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-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

5799.9287 Da
Monoisotopic Mass

-39.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5800.9360 311.5
[M+Na]+ 5822.9179 311.5
[M-H]- 5798.9214 311.5
[M+NH4]+ 5817.9625 311.5
[M+K]+ 5838.8919 311.5
[M+H-H2O]+ 5782.9260 311.5
[M+HCOO]- 5844.9269 311.5
[M+CH3COO]- 5858.9426 311.5
[M+Na-2H]- 5820.9034 311.5
[M]+ 5799.9282 311.5
[M]- 5799.9292 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

literature stripe

Patent stripe

No patent data available for this compound.