CID 16130458

A a a a a a a a a a a a, phosphodiester

Structural Information

Molecular Formula
C120H145N60O58P11
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=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(OC1CO)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)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)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/C120H145N60O58P11/c121-97-85-109(145-25-133-97)169(37-157-85)73-1-49(182)62(217-73)14-205-239(183,184)229-51-3-75(171-39-159-87-99(123)135-27-147-111(87)171)219-64(51)16-207-241(187,188)231-53-5-77(173-41-161-89-101(125)137-29-149-113(89)173)221-66(53)18-209-243(191,192)233-55-7-79(175-43-163-91-103(127)139-31-151-115(91)175)223-68(55)20-211-245(195,196)235-57-9-81(177-45-165-93-105(129)141-33-153-117(93)177)225-70(57)22-213-247(199,200)237-59-11-83(179-47-167-95-107(131)143-35-155-119(95)179)227-72(59)24-215-249(203,204)238-60-12-84(180-48-168-96-108(132)144-36-156-120(96)180)226-71(60)23-214-248(201,202)236-58-10-82(178-46-166-94-106(130)142-34-154-118(94)178)224-69(58)21-212-246(197,198)234-56-8-80(176-44-164-92-104(128)140-32-152-116(92)176)222-67(56)19-210-244(193,194)232-54-6-78(174-42-162-90-102(126)138-30-150-114(90)174)220-65(54)17-208-242(189,190)230-52-4-76(172-40-160-88-100(124)136-28-148-112(88)172)218-63(52)15-206-240(185,186)228-50-2-74(216-61(50)13-181)170-38-158-86-98(122)134-26-146-110(86)170/h25-84,181-182H,1-24H2,(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H2,121,133,145)(H2,122,134,146)(H2,123,135,147)(H2,124,136,148)(H2,125,137,149)(H2,126,138,150)(H2,127,139,151)(H2,128,140,152)(H2,129,141,153)(H2,130,142,154)(H2,131,143,155)(H2,132,144,156)
InChIKey
USFKOBGFKCACPW-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-(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]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3694.7356 Da
Monoisotopic Mass

-18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3695.7429 308.1
[M+Na]+ 3717.7248 308.4
[M-H]- 3693.7283 308.0
[M+NH4]+ 3712.7694 308.2
[M+K]+ 3733.6988 308.2
[M+H-H2O]+ 3677.7329 308.1
[M+HCOO]- 3739.7338 308.2
[M+CH3COO]- 3753.7495 308.3
[M+Na-2H]- 3715.7103 308.7
[M]+ 3694.7351 308.4
[M]- 3694.7361 308.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.