CID 16133700

[d(ggggttagggaggagggt)]2

Structural Information

Molecular Formula
C180H220N81O106P17
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(OC1CO)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=C(C(=O)NC1=O)C)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=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)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)O
InChI
InChI=1S/C180H220N81O106P17/c1-61-22-244(178(279)241-151(61)264)100-4-64(263)83(334-100)26-316-368(282,283)354-71-11-107(251-50-206-122-140(251)218-167(185)230-155(122)268)341-90(71)33-326-378(302,303)362-79-19-115(259-58-214-130-148(259)226-175(193)238-163(130)276)349-98(79)41-331-382(310,311)365-78-18-114(258-57-213-129-147(258)225-174(192)237-162(129)275)344-93(78)36-325-375(296,297)357-70-10-105(249-48-204-120-135(183)198-45-201-138(120)249)338-87(70)30-321-376(298,299)360-74-14-110(254-53-209-125-143(254)221-170(188)233-158(125)271)346-95(74)38-329-381(308,309)363-77-17-113(257-56-212-128-146(257)224-173(191)236-161(128)274)343-92(77)35-324-374(294,295)356-69-9-104(248-47-203-119-134(182)197-44-200-137(119)248)339-88(69)31-322-377(300,301)361-75-15-111(255-54-210-126-144(255)222-171(189)234-159(126)272)347-96(75)39-330-384(314,315)367-81-21-117(261-60-216-132-150(261)228-177(195)240-165(132)278)350-99(81)42-332-383(312,313)364-76-16-112(256-55-211-127-145(256)223-172(190)235-160(127)273)342-91(76)34-323-373(292,293)355-68-8-103(247-46-202-118-133(181)196-43-199-136(118)247)337-86(68)29-320-371(288,289)353-67-7-102(246-24-63(3)153(266)243-180(246)281)335-84(67)27-318-370(286,287)352-66-6-101(245-23-62(2)152(265)242-179(245)280)336-85(66)28-319-372(290,291)358-73-13-109(253-52-208-124-142(253)220-169(187)232-157(124)270)345-94(73)37-328-380(306,307)366-80-20-116(260-59-215-131-149(260)227-176(194)239-164(131)277)348-97(80)40-327-379(304,305)359-72-12-108(252-51-207-123-141(252)219-168(186)231-156(123)269)340-89(72)32-317-369(284,285)351-65-5-106(333-82(65)25-262)250-49-205-121-139(250)217-166(184)229-154(121)267/h22-24,43-60,64-117,262-263H,4-21,25-42H2,1-3H3,(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)(H2,181,196,199)(H2,182,197,200)(H2,183,198,201)(H,241,264,279)(H,242,265,280)(H,243,266,281)(H3,184,217,229,267)(H3,185,218,230,268)(H3,186,219,231,269)(H3,187,220,232,270)(H3,188,221,233,271)(H3,189,222,234,272)(H3,190,223,235,273)(H3,191,224,236,274)(H3,192,225,237,275)(H3,193,226,238,276)(H3,194,227,239,277)(H3,195,228,240,278)
InChIKey
SFUDUKKNEWNMPA-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-[[[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-[[[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-(hydroxymethyl)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]-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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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

1
References

0
Patents

5737.9854 Da
Monoisotopic Mass

-38.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5738.9927 311.5
[M+Na]+ 5760.9746 311.5
[M-H]- 5736.9781 311.5
[M+NH4]+ 5756.0192 311.5
[M+K]+ 5776.9486 311.5
[M+H-H2O]+ 5720.9827 311.5
[M+HCOO]- 5782.9836 311.5
[M+CH3COO]- 5796.9993 311.5
[M+Na-2H]- 5758.9601 311.5
[M]+ 5737.9849 311.5
[M]- 5737.9859 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.