CID 16197358

Acc caa ttc tga aaa t

Structural Information

Molecular Formula
C156H198N60O94P16
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)O)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C156H198N60O94P16/c1-64-29-205(153(227)197-143(64)218)104-13-68(217)84(280-104)33-265-312(234,235)304-77-22-113(210-57-184-121-129(162)170-50-177-136(121)210)289-93(77)42-274-322(254,255)307-80-25-116(213-60-187-124-132(165)173-53-180-139(124)213)292-96(80)45-276-324(258,259)308-81-26-117(214-61-188-125-133(166)174-54-181-140(125)214)293-97(81)46-277-325(260,261)309-82-27-118(215-62-189-126-134(167)175-55-182-141(126)215)294-98(82)47-278-326(262,263)310-83-28-119(216-63-190-127-142(216)195-148(168)196-147(127)222)295-99(83)48-279-319(248,249)302-75-20-111(208-32-67(4)146(221)200-156(208)230)285-90(75)39-270-315(240,241)298-71-16-107(203-11-7-102(159)193-151(203)225)283-88(71)37-268-317(244,245)300-73-18-109(206-30-65(2)144(219)198-154(206)228)286-91(73)40-271-318(246,247)301-74-19-110(207-31-66(3)145(220)199-155(207)229)287-92(74)41-272-321(252,253)305-78-23-114(211-58-185-122-130(163)171-51-178-137(122)211)291-95(78)44-275-323(256,257)306-79-24-115(212-59-186-123-131(164)172-52-179-138(123)212)290-94(79)43-273-316(242,243)299-72-17-108(204-12-8-103(160)194-152(204)226)282-87(72)36-267-313(236,237)296-69-14-105(201-9-5-100(157)191-149(201)223)281-86(69)35-266-314(238,239)297-70-15-106(202-10-6-101(158)192-150(202)224)284-89(70)38-269-320(250,251)303-76-21-112(288-85(76)34-264-311(231,232)233)209-56-183-120-128(161)169-49-176-135(120)209/h5-12,29-32,49-63,68-99,104-119,217H,13-28,33-48H2,1-4H3,(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H2,157,191,223)(H2,158,192,224)(H2,159,193,225)(H2,160,194,226)(H2,161,169,176)(H2,162,170,177)(H2,163,171,178)(H2,164,172,179)(H2,165,173,180)(H2,166,174,181)(H2,167,175,182)(H,197,218,227)(H,198,219,228)(H,199,220,229)(H,200,221,230)(H2,231,232,233)(H3,168,195,196,222)
InChIKey
XYPYOQICJZVIQR-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)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]-5-(6-aminopurin-9-yl)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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4910.836 Da
Monoisotopic Mass

-30.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4911.8433 311.5
[M+Na]+ 4933.8252 311.5
[M-H]- 4909.8287 311.5
[M+NH4]+ 4928.8698 311.5
[M+K]+ 4949.7992 311.5
[M+H-H2O]+ 4893.8333 311.5
[M+HCOO]- 4955.8342 311.5
[M+CH3COO]- 4969.8499 311.5
[M+Na-2H]- 4931.8107 311.6
[M]+ 4910.8355 311.5
[M]- 4910.8365 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.