CID 16129728

Ar-177 free acid

Structural Information

Molecular Formula
C170H210N70O103P16S2
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=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(=S)(O)OC1CC(OC1CO)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=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)S)O
InChI
InChI=1S/C170H210N70O103P16S2/c1-57-23-224(166(260)219-137(57)243)96-6-62(242)80(312-96)29-309-358(293,360)343-78-22-112(240-56-194-124-136(240)206-165(182)218-153(124)259)327-94(78)43-308-357(291,292)341-77-21-111(239-55-193-123-135(239)205-164(181)217-152(123)258)326-93(77)42-307-356(289,290)337-73-17-107(235-51-189-119-131(235)201-160(177)213-148(119)254)319-86(73)35-300-346(269,270)330-66-10-99(227-26-60(4)140(246)222-169(227)263)315-83(66)32-297-350(277,278)334-70-14-104(232-48-186-116-128(232)198-157(174)210-145(116)251)323-90(70)39-304-355(287,288)340-76-20-110(238-54-192-122-134(238)204-163(180)216-151(122)257)325-92(76)41-306-352(281,282)336-72-16-106(234-50-188-118-130(234)200-159(176)212-147(118)253)318-85(72)34-299-345(267,268)329-65-9-98(226-25-59(3)139(245)221-168(226)262)314-82(65)31-296-349(275,276)333-69-13-103(231-47-185-115-127(231)197-156(173)209-144(115)250)322-89(69)38-303-354(285,286)339-75-19-109(237-53-191-121-133(237)203-162(179)215-150(121)256)324-91(75)40-305-351(279,280)335-71-15-105(233-49-187-117-129(233)199-158(175)211-146(117)252)317-84(71)33-298-344(265,266)328-64-8-97(225-24-58(2)138(244)220-167(225)261)313-81(64)30-295-348(273,274)332-68-12-102(230-46-184-114-126(230)196-155(172)208-143(114)249)321-88(68)37-302-353(283,284)338-74-18-108(236-52-190-120-132(236)202-161(178)214-149(120)255)320-87(74)36-301-347(271,272)331-67-11-100(228-27-61(5)141(247)223-170(228)264)316-95(67)44-310-359(294,361)342-63-7-101(311-79(63)28-241)229-45-183-113-125(229)195-154(171)207-142(113)248/h23-27,45-56,62-112,241-242H,6-22,28-44H2,1-5H3,(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,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,360)(H,294,361)(H,219,243,260)(H,220,244,261)(H,221,245,262)(H,222,246,263)(H,223,247,264)(H3,171,195,207,248)(H3,172,196,208,249)(H3,173,197,209,250)(H3,174,198,210,251)(H3,175,199,211,252)(H3,176,200,212,253)(H3,177,201,213,254)(H3,178,202,214,255)(H3,179,203,215,256)(H3,180,204,216,257)(H3,181,205,217,258)(H3,182,206,218,259)
InChIKey
FTRWNHBXCNPGCA-UHFFFAOYSA-N
Compound name
[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-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]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]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]methyl [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

89
Patents

5438.859 Da
Monoisotopic Mass

-34.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5439.866276 311.5
[M+Na]+ 5461.848218 311.5
[M-H]- 5437.851724 311.5
[M+NH4]+ 5456.892823 311.5
[M+K]+ 5477.822158 311.5
[M+H-H2O]+ 5421.856260 311.5
[M+HCOO]- 5483.857201 311.5
[M+CH3COO]- 5497.872851 311.5
[M+Na-2H]- 5459.833666 311.5
[M]+ 5438.85845142 311.5
[M]- 5438.85954858 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.