CID 16133698

[d(ggggtgggaggaagggt)]2

Structural Information

Molecular Formula
C170H207N79O99P16
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(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=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=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/C170H207N79O99P16/c1-57-20-233(169(266)231-143(57)252)93-3-59(251)77(317-93)23-300-349(268,269)335-65-9-99(239-46-196-114-132(239)208-158(175)220-146(114)255)323-83(65)29-309-358(286,287)344-73-17-107(247-54-204-122-140(247)216-166(183)228-154(122)263)331-91(73)37-315-363(296,297)346-72-16-106(246-53-203-121-139(246)215-165(182)227-153(121)262)325-85(72)31-307-354(278,279)337-63-7-96(236-43-193-111-126(172)187-40-190-129(111)236)319-79(63)25-303-353(276,277)336-62-6-95(235-42-192-110-125(171)186-39-189-128(110)235)320-80(62)26-304-356(282,283)341-69-13-103(243-50-200-118-136(243)212-162(179)224-150(118)259)328-88(69)34-312-362(294,295)345-71-15-105(245-52-202-120-138(245)214-164(181)226-152(120)261)326-86(71)32-308-355(280,281)338-64-8-97(237-44-194-112-127(173)188-41-191-130(112)237)321-81(64)27-305-357(284,285)342-70-14-104(244-51-201-119-137(244)213-163(180)225-151(119)260)329-89(70)35-313-364(298,299)348-75-19-109(249-56-206-124-142(249)218-168(185)230-156(124)265)332-92(75)38-314-360(290,291)343-68-12-102(242-49-199-117-135(242)211-161(178)223-149(117)258)324-84(68)30-306-351(272,273)334-61-5-94(234-21-58(2)144(253)232-170(234)267)318-78(61)24-302-352(274,275)339-67-11-101(241-48-198-116-134(241)210-160(177)222-148(116)257)327-87(67)33-311-361(292,293)347-74-18-108(248-55-205-123-141(248)217-167(184)229-155(123)264)330-90(74)36-310-359(288,289)340-66-10-100(240-47-197-115-133(240)209-159(176)221-147(115)256)322-82(66)28-301-350(270,271)333-60-4-98(316-76(60)22-250)238-45-195-113-131(238)207-157(174)219-145(113)254/h20-21,39-56,59-109,250-251H,3-19,22-38H2,1-2H3,(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(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)(H2,171,186,189)(H2,172,187,190)(H2,173,188,191)(H,231,252,266)(H,232,253,267)(H3,174,207,219,254)(H3,175,208,220,255)(H3,176,209,221,256)(H3,177,210,222,257)(H3,178,211,223,258)(H3,179,212,224,259)(H3,180,213,225,260)(H3,181,214,226,261)(H3,182,215,227,262)(H3,183,216,228,263)(H3,184,217,229,264)(H3,185,218,230,265)
InChIKey
ZHXWXZAHPPNXGD-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-[[[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-(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]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]-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

5433.9395 Da
Monoisotopic Mass

-36.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5434.9468 311.5
[M+Na]+ 5456.9287 311.5
[M-H]- 5432.9322 311.5
[M+NH4]+ 5451.9733 311.5
[M+K]+ 5472.9027 311.5
[M+H-H2O]+ 5416.9368 311.5
[M+HCOO]- 5478.9377 311.5
[M+CH3COO]- 5492.9534 311.5
[M+Na-2H]- 5454.9142 311.5
[M]+ 5433.9390 311.5
[M]- 5433.9400 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.