CID 16130459

C c c c c c c c c c c c, phosphodiester

Structural Information

Molecular Formula
C108H145N36O70P11
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)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)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C108H145N36O70P11/c109-73-1-13-133(97(147)121-73)85-25-49(146)62(193-85)38-181-215(159,160)205-51-27-87(135-15-3-75(111)123-99(135)149)195-64(51)40-183-217(163,164)207-53-29-89(137-17-5-77(113)125-101(137)151)197-66(53)42-185-219(167,168)209-55-31-91(139-19-7-79(115)127-103(139)153)199-68(55)44-187-221(171,172)211-57-33-93(141-21-9-81(117)129-105(141)155)201-70(57)46-189-223(175,176)213-59-35-95(143-23-11-83(119)131-107(143)157)203-72(59)48-191-225(179,180)214-60-36-96(144-24-12-84(120)132-108(144)158)202-71(60)47-190-224(177,178)212-58-34-94(142-22-10-82(118)130-106(142)156)200-69(58)45-188-222(173,174)210-56-32-92(140-20-8-80(116)128-104(140)154)198-67(56)43-186-220(169,170)208-54-30-90(138-18-6-78(114)126-102(138)152)196-65(54)41-184-218(165,166)206-52-28-88(136-16-4-76(112)124-100(136)150)194-63(52)39-182-216(161,162)204-50-26-86(192-61(50)37-145)134-14-2-74(110)122-98(134)148/h1-24,49-72,85-96,145-146H,25-48H2,(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,177,178)(H,179,180)(H2,109,121,147)(H2,110,122,148)(H2,111,123,149)(H2,112,124,150)(H2,113,125,151)(H2,114,126,152)(H2,115,127,153)(H2,116,128,154)(H2,117,129,155)(H2,118,130,156)(H2,119,131,157)(H2,120,132,158)
InChIKey
LLZSAOYFAGOUAM-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-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-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3406.6006 Da
Monoisotopic Mass

-27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3407.6079 298.7
[M+Na]+ 3429.5898 302.5
[M-H]- 3405.5933 301.2
[M+NH4]+ 3424.6344 300.2
[M+K]+ 3445.5638 299.9
[M+H-H2O]+ 3389.5979 297.3
[M+HCOO]- 3451.5988 300.2
[M+CH3COO]- 3465.6145 300.5
[M+Na-2H]- 3427.5753 307.6
[M]+ 3406.6001 298.5
[M]- 3406.6011 298.5
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.