CID 16133699

[d(ggggttgggaggagggt)]2

Structural Information

Molecular Formula
C170H208N76O101P16
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=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=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H208N76O101P16/c1-57-21-230(168(264)227-141(57)249)94-4-60(248)78(316-94)25-299-348(267,268)335-66-10-100(236-46-192-114-130(236)204-157(174)216-145(114)253)322-84(66)31-308-357(285,286)343-74-18-108(244-54-200-122-138(244)212-165(182)224-153(122)261)330-92(74)39-314-362(295,296)345-73-17-107(243-53-199-121-137(243)211-164(181)223-152(121)260)325-87(73)34-307-354(279,280)337-65-9-98(234-44-190-112-126(172)186-42-188-128(112)234)319-81(65)28-303-355(281,282)340-70-14-104(240-50-196-118-134(240)208-161(178)220-149(118)257)327-89(70)36-311-361(293,294)344-72-16-106(242-52-198-120-136(242)210-163(180)222-151(120)259)324-86(72)33-306-353(277,278)336-64-8-97(233-43-189-111-125(171)185-41-187-127(111)233)320-82(64)29-304-356(283,284)341-71-15-105(241-51-197-119-135(241)209-162(179)221-150(119)258)328-90(71)37-312-363(297,298)347-76-20-110(246-56-202-124-140(246)214-167(184)226-155(124)263)331-93(76)40-313-359(289,290)342-69-13-103(239-49-195-117-133(239)207-160(177)219-148(117)256)323-85(69)32-305-351(273,274)334-63-7-96(232-23-59(3)143(251)229-170(232)266)317-79(63)26-301-350(271,272)333-62-6-95(231-22-58(2)142(250)228-169(231)265)318-80(62)27-302-352(275,276)338-68-12-102(238-48-194-116-132(238)206-159(176)218-147(116)255)326-88(68)35-310-360(291,292)346-75-19-109(245-55-201-123-139(245)213-166(183)225-154(123)262)329-91(75)38-309-358(287,288)339-67-11-101(237-47-193-115-131(237)205-158(175)217-146(115)254)321-83(67)30-300-349(269,270)332-61-5-99(315-77(61)24-247)235-45-191-113-129(235)203-156(173)215-144(113)252/h21-23,41-56,60-110,247-248H,4-20,24-40H2,1-3H3,(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H2,171,185,187)(H2,172,186,188)(H,227,249,264)(H,228,250,265)(H,229,251,266)(H3,173,203,215,252)(H3,174,204,216,253)(H3,175,205,217,254)(H3,176,206,218,255)(H3,177,207,219,256)(H3,178,208,220,257)(H3,179,209,221,258)(H3,180,210,222,259)(H3,181,211,223,260)(H3,182,212,224,261)(H3,183,213,225,262)(H3,184,214,226,263)
InChIKey
RGEZWVFUFVWUGU-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-[[[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]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

5424.9277 Da
Monoisotopic Mass

-36.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5425.9350 311.5
[M+Na]+ 5447.9169 311.5
[M-H]- 5423.9204 311.5
[M+NH4]+ 5442.9615 311.5
[M+K]+ 5463.8909 311.5
[M+H-H2O]+ 5407.9250 311.5
[M+HCOO]- 5469.9259 311.5
[M+CH3COO]- 5483.9416 311.5
[M+Na-2H]- 5445.9024 311.5
[M]+ 5424.9272 311.5
[M]- 5424.9282 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.