CID 16131506

Dgtgggtgggt

Structural Information

Molecular Formula
C100H125N41O64P10
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)O)N1C=NC2=C1N=C(NC2=O)N)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=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)O
InChI
InChI=1S/C100H125N41O64P10/c1-34-14-132(98(153)129-81(34)143)57-4-37(142)47(187-57)17-178-207(159,160)200-41-8-61(136-28-109-68-75(136)116-92(102)123-85(68)147)191-51(41)21-183-212(169,170)204-45-12-65(140-32-113-72-79(140)120-96(106)127-89(72)151)195-55(45)25-185-213(171,172)203-44-11-64(139-31-112-71-78(139)119-95(105)126-88(71)150)193-53(44)23-182-209(163,164)198-39-6-59(134-16-36(3)83(145)131-100(134)155)189-50(39)20-180-211(167,168)201-42-9-62(137-29-110-69-76(137)117-93(103)124-86(69)148)194-54(42)24-184-215(175,176)205-46-13-66(141-33-114-73-80(141)121-97(107)128-90(73)152)196-56(46)26-186-214(173,174)202-43-10-63(138-30-111-70-77(138)118-94(104)125-87(70)149)192-52(43)22-181-208(161,162)197-38-5-58(133-15-35(2)82(144)130-99(133)154)188-49(38)19-179-210(165,166)199-40-7-60(190-48(40)18-177-206(156,157)158)135-27-108-67-74(135)115-91(101)122-84(67)146/h14-16,27-33,37-66,142H,4-13,17-26H2,1-3H3,(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,129,143,153)(H,130,144,154)(H,131,145,155)(H2,156,157,158)(H3,101,115,122,146)(H3,102,116,123,147)(H3,103,117,124,148)(H3,104,118,125,149)(H3,105,119,126,150)(H3,106,120,127,151)(H3,107,121,128,152)
InChIKey
YGLNJNYQVLBJDP-UHFFFAOYSA-N
Compound name
[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-(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-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)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]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]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3233.5164 Da
Monoisotopic Mass

-22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3234.5237 294.4
[M+Na]+ 3256.5056 296.7
[M-H]- 3232.5091 294.7
[M+NH4]+ 3251.5502 295.2
[M+K]+ 3272.4796 295.4
[M+H-H2O]+ 3216.5137 294.1
[M+HCOO]- 3278.5146 295.5
[M+CH3COO]- 3292.5303 295.8
[M+Na-2H]- 3254.4911 298.7
[M]+ 3233.5159 295.7
[M]- 3233.5169 295.7
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.