CID 16130387

Ctccgcttct

Structural Information

Molecular Formula
C95H125N28O64P10
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(OC1CO[P+](=O)O)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C95H124N28O64P10/c1-40-25-119(92(135)110-81(40)125)69-15-44(124)54(169-69)30-160-189(141,142)180-46-17-71(115-11-6-65(97)104-88(115)131)171-56(46)31-162-194(151,152)185-51-22-76(121-27-42(3)83(127)112-94(121)137)177-62(51)37-167-196(155,156)186-52-23-77(122-28-43(4)84(128)113-95(122)138)176-61(52)36-166-192(147,148)182-48-19-73(117-13-8-67(99)106-90(117)133)174-59(48)34-164-197(157,158)187-53-24-78(123-39-102-79-80(123)108-86(101)109-85(79)129)178-63(53)38-168-193(149,150)183-49-20-74(118-14-9-68(100)107-91(118)134)172-57(49)32-161-191(145,146)181-47-18-72(116-12-7-66(98)105-89(116)132)173-58(47)33-163-195(153,154)184-50-21-75(120-26-41(2)82(126)111-93(120)136)175-60(50)35-165-190(143,144)179-45-16-70(170-55(45)29-159-188(139)140)114-10-5-64(96)103-87(114)130/h5-14,25-28,39,44-63,69-78,124H,15-24,29-38H2,1-4H3,(H26-,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158)/p+1
InChIKey
FMNQDNNZOXEBNG-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

2991.4763 Da
Monoisotopic Mass

-20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2992.4836 282.0
[M+Na]+ 3014.4655 288.8
[M-H]- 2990.4690 286.3
[M+NH4]+ 3009.5101 285.0
[M+K]+ 3030.4395 284.8
[M+H-H2O]+ 2974.4736 281.2
[M+HCOO]- 3036.4745 285.3
[M+CH3COO]- 3050.4902 285.9
[M+Na-2H]- 3012.4510 296.4
[M]+ 2991.4758 284.2
[M]- 2991.4768 284.2
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.