CID 16131501

Dgtggtgggtgggtggg

Structural Information

Molecular Formula
C160H198N68O101P16
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C160H198N68O101P16/c1-53-21-213(157(246)209-129(53)230)90-6-58(75(300-90)27-285-336(263,264)319-62-10-94(304-74(62)26-283-330(250,251)252)218-42-174-106-118(218)186-146(162)198-134(106)235)315-332(255,256)289-33-81-68(16-100(307-81)224-48-180-112-124(224)192-152(168)204-140(112)241)325-341(273,274)294-36-84-64(12-96(310-84)220-44-176-108-120(220)188-148(164)200-136(108)237)321-337(265,266)286-29-77-60(8-92(302-77)215-23-55(3)131(232)211-159(215)248)317-334(259,260)291-34-82-69(17-101(308-82)225-49-181-113-125(225)193-153(169)205-141(113)242)326-342(275,276)297-40-88-72(20-104(314-88)228-52-184-116-128(228)196-156(172)208-144(116)245)329-345(281,282)296-38-86-66(14-98(312-86)222-46-178-110-122(222)190-150(166)202-138(110)239)323-339(269,270)288-30-78-61(9-93(303-78)216-24-56(4)132(233)212-160(216)249)318-335(261,262)292-35-83-70(18-102(309-83)226-50-182-114-126(226)194-154(170)206-142(114)243)327-343(277,278)298-39-87-71(19-103(313-87)227-51-183-115-127(227)195-155(171)207-143(115)244)328-344(279,280)295-37-85-65(13-97(311-85)221-45-177-109-121(221)189-149(165)201-137(109)238)322-338(267,268)287-28-76-59(7-91(301-76)214-22-54(2)130(231)210-158(214)247)316-333(257,258)290-32-80-67(15-99(306-80)223-47-179-111-123(223)191-151(167)203-139(111)240)324-340(271,272)293-31-79-63(11-95(305-79)219-43-175-107-119(219)187-147(163)199-135(107)236)320-331(253,254)284-25-73-57(229)5-89(299-73)217-41-173-105-117(217)185-145(161)197-133(105)234/h21-24,41-52,57-104,229H,5-20,25-40H2,1-4H3,(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(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,209,230,246)(H,210,231,247)(H,211,232,248)(H,212,233,249)(H2,250,251,252)(H3,161,185,197,234)(H3,162,186,198,235)(H3,163,187,199,236)(H3,164,188,200,237)(H3,165,189,201,238)(H3,166,190,202,239)(H3,167,191,203,240)(H3,168,192,204,241)(H3,169,193,205,242)(H3,170,194,206,243)(H3,171,195,207,244)(H3,172,196,208,245)
InChIKey
QOGQCEZJIADNOX-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5182.825 Da
Monoisotopic Mass

-36.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5183.8323 311.5
[M+Na]+ 5205.8142 311.5
[M-H]- 5181.8177 311.5
[M+NH4]+ 5200.8588 311.5
[M+K]+ 5221.7882 311.5
[M+H-H2O]+ 5165.8223 311.5
[M+HCOO]- 5227.8232 311.5
[M+CH3COO]- 5241.8389 311.5
[M+Na-2H]- 5203.7997 311.5
[M]+ 5182.8245 311.5
[M]- 5182.8255 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.