CID 16197313

D(axaxaxaxaxaxaxaxaxaxaxaxaxa)

Structural Information

Molecular Formula
C140H169N70O42P13S26
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)S)O
InChI
InChI=1S/C140H169N70O42P13S26/c141-113-99-127(169-29-155-113)197(43-183-99)85-1-57(212)72(227-85)16-213-253(266,267)241-59-3-87(199-45-185-101-115(143)157-31-171-129(101)199)229-74(59)18-215-255(270,271)243-61-5-89(201-47-187-103-117(145)159-33-173-131(103)201)231-76(61)20-217-257(274,275)245-63-7-91(203-49-189-105-119(147)161-35-175-133(105)203)233-78(63)22-219-259(278,279)247-65-9-93(205-51-191-107-121(149)163-37-177-135(107)205)235-80(65)24-221-261(282,283)249-67-11-95(207-53-193-109-123(151)165-39-179-137(109)207)237-82(67)26-223-263(286,287)251-69-13-97(209-55-195-111-125(153)167-41-181-139(111)209)239-84(69)28-225-265(290,291)252-70-14-98(210-56-196-112-126(154)168-42-182-140(112)210)238-83(70)27-224-264(288,289)250-68-12-96(208-54-194-110-124(152)166-40-180-138(110)208)236-81(68)25-222-262(284,285)248-66-10-94(206-52-192-108-122(150)164-38-178-136(108)206)234-79(66)23-220-260(280,281)246-64-8-92(204-50-190-106-120(148)162-36-176-134(106)204)232-77(64)21-218-258(276,277)244-62-6-90(202-48-188-104-118(146)160-34-174-132(104)202)230-75(62)19-216-256(272,273)242-60-4-88(200-46-186-102-116(144)158-32-172-130(102)200)228-73(60)17-214-254(268,269)240-58-2-86(226-71(58)15-211)198-44-184-100-114(142)156-30-170-128(100)198/h29-98,211-212H,1-28H2,(H,266,267)(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)(H2,141,155,169)(H2,142,156,170)(H2,143,157,171)(H2,144,158,172)(H2,145,159,173)(H2,146,160,174)(H2,147,161,175)(H2,148,162,176)(H2,149,163,177)(H2,150,164,178)(H2,151,165,179)(H2,152,166,180)(H2,153,167,181)(H2,154,168,182)
InChIKey
ALVUORFLMWYKJS-UHFFFAOYSA-N
Compound name
5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4736.257 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4737.2643 311.5
[M+Na]+ 4759.2462 311.5
[M-H]- 4735.2497 311.5
[M+NH4]+ 4754.2908 311.5
[M+K]+ 4775.2202 311.5
[M+H-H2O]+ 4719.2543 311.5
[M+HCOO]- 4781.2552 311.5
[M+CH3COO]- 4795.2709 311.5
[M+Na-2H]- 4757.2317 311.5
[M]+ 4736.2565 311.5
[M]- 4736.2575 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.