CID 86574708

5'-ccccctt-3'

Structural Information

Molecular Formula
C65H88N19O45P7
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)O)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C65H88N19O45P7/c1-29-20-83(64(93)76-57(29)86)50-13-31(85)38(117-50)22-111-131(98,99)129-37-19-56(84-21-30(2)58(87)77-65(84)94)123-44(37)28-116-136(108,109)128-36-18-55(82-12-7-49(70)75-63(82)92)122-43(36)27-115-135(106,107)127-35-17-54(81-11-6-48(69)74-62(81)91)121-42(35)26-114-134(104,105)126-34-16-53(80-10-5-47(68)73-61(80)90)120-41(34)25-113-133(102,103)125-33-15-52(79-9-4-46(67)72-60(79)89)119-40(33)24-112-132(100,101)124-32-14-51(78-8-3-45(66)71-59(78)88)118-39(32)23-110-130(95,96)97/h3-12,20-21,31-44,50-56,85H,13-19,22-28H2,1-2H3,(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H2,66,71,88)(H2,67,72,89)(H2,68,73,90)(H2,69,74,91)(H2,70,75,92)(H,76,86,93)(H,77,87,94)(H2,95,96,97)
InChIKey
ZDLHZYMKBIJABH-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-(phosphonooxymethyl)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] [3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-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

2071.3345 Da
Monoisotopic Mass

-15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2072.3418 288.9
[M+Na]+ 2094.3237 299.2
[M-H]- 2070.3272 296.7
[M+NH4]+ 2089.3683 293.2
[M+K]+ 2110.2977 294.6
[M+H-H2O]+ 2054.3318 286.6
[M+HCOO]- 2116.3327 293.1
[M+CH3COO]- 2130.3484 293.9
[M+Na-2H]- 2092.3092 305.1
[M]+ 2071.3340 285.3
[M]- 2071.3350 285.3
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.