CID 16134254

Dbm-2200

Structural Information

Molecular Formula
C110H129N36O39P7S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3C(N(CC(C3OC)N4C=NC5=C(N=CN=C54)N)C(C6=CC=CC=C6)C7=CC=CC=C7)COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1C(N(CC(C1OC)N1C=NC2=C(N=CN=C21)N)C(C1=CC=CC=C1)C1=CC=CC=C1)CO)S)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=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C110H129N36O39P7S7/c1-51-31-139(109(155)135-99(51)149)73-25-61(148)67(173-73)37-167-191(162,198)185-90-60(138(86(55-21-13-7-14-22-55)56-23-15-8-16-24-56)34-58(88(90)165-4)142-46-122-80-92(112)118-44-120-94(80)142)36-166-186(157,193)179-63-27-75(143-47-123-81-95(143)127-105(113)131-101(81)151)175-69(63)38-169-188(159,195)181-65-29-77(145-49-125-83-97(145)129-107(115)133-103(83)153)177-71(65)40-171-190(161,197)183-66-30-78(146-50-126-84-98(146)130-108(116)134-104(84)154)178-72(66)41-170-189(160,196)182-64-28-76(144-48-124-82-96(144)128-106(114)132-102(82)152)176-70(64)39-168-187(158,194)180-62-26-74(140-32-52(2)100(150)136-110(140)156)174-68(62)42-172-192(163,199)184-89-59(35-147)137(85(53-17-9-5-10-18-53)54-19-11-6-12-20-54)33-57(87(89)164-3)141-45-121-79-91(111)117-43-119-93(79)141/h5-24,31-32,43-50,57-78,85-90,147-148H,25-30,33-42H2,1-4H3,(H,157,193)(H,158,194)(H,159,195)(H,160,196)(H,161,197)(H,162,198)(H,163,199)(H2,111,117,119)(H2,112,118,120)(H,135,149,155)(H,136,150,156)(H3,113,127,131,151)(H3,114,128,132,152)(H3,115,129,133,153)(H3,116,130,134,154)
InChIKey
JKEPRULLWYIUEK-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(6-aminopurin-9-yl)-1-benzhydryl-2-(hydroxymethyl)-4-methoxypiperidin-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-1-benzhydryl-4-methoxypiperidin-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3018.5425 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3019.5498 276.9
[M+Na]+ 3041.5317 283.0
[M-H]- 3017.5352 277.4
[M+NH4]+ 3036.5763 279.2
[M+K]+ 3057.5057 279.7
[M+H-H2O]+ 3001.5398 277.2
[M+HCOO]- 3063.5407 279.7
[M+CH3COO]- 3077.5564 280.5
[M+Na-2H]- 3039.5172 284.2
[M]+ 3018.5420 284.5
[M]- 3018.5430 284.5
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.