CID 15953996

S(dc)5

Structural Information

Molecular Formula
C45H61N15O24P4S4
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6CO)N7C=CC(=NC7=O)N)N8C=CC(=NC8=O)N)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C45H61N15O24P4S4/c46-31-1-6-56(41(63)51-31)36-11-21(62)27(77-36)17-72-85(68,89)82-23-13-38(58-8-3-33(48)53-43(58)65)79-29(23)19-74-87(70,91)84-25-15-40(60-10-5-35(50)55-45(60)67)80-30(25)20-75-88(71,92)83-24-14-39(59-9-4-34(49)54-44(59)66)78-28(24)18-73-86(69,90)81-22-12-37(76-26(22)16-61)57-7-2-32(47)52-42(57)64/h1-10,21-30,36-40,61-62H,11-20H2,(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H2,46,51,63)(H2,47,52,64)(H2,48,53,65)(H2,49,54,66)(H2,50,55,67)
InChIKey
MCVVBXBYAMGOOL-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[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-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1447.1847 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1448.1920 313.7
[M+Na]+ 1470.1739 328.0
[M-H]- 1446.1774 316.1
[M+NH4]+ 1465.2185 319.1
[M+K]+ 1486.1479 323.4
[M+H-H2O]+ 1430.1820 309.4
[M+HCOO]- 1492.1829 318.4
[M+CH3COO]- 1506.1986 319.3
[M+Na-2H]- 1468.1594 317.0
[M]+ 1447.1842 331.4
[M]- 1447.1852 331.4
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.