CID 16130157

S2(dc)12

Structural Information

Molecular Formula
C108H145N36O48P11S22
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)O
InChI
InChI=1S/C108H145N36O48P11S22/c109-73-1-13-133(97(147)121-73)85-25-49(146)62(171-85)38-159-193(204,205)183-51-27-87(135-15-3-75(111)123-99(135)149)173-64(51)40-161-195(208,209)185-53-29-89(137-17-5-77(113)125-101(137)151)175-66(53)42-163-197(212,213)187-55-31-91(139-19-7-79(115)127-103(139)153)177-68(55)44-165-199(216,217)189-57-33-93(141-21-9-81(117)129-105(141)155)179-70(57)46-167-201(220,221)191-59-35-95(143-23-11-83(119)131-107(143)157)181-72(59)48-169-203(224,225)192-60-36-96(144-24-12-84(120)132-108(144)158)180-71(60)47-168-202(222,223)190-58-34-94(142-22-10-82(118)130-106(142)156)178-69(58)45-166-200(218,219)188-56-32-92(140-20-8-80(116)128-104(140)154)176-67(56)43-164-198(214,215)186-54-30-90(138-18-6-78(114)126-102(138)152)174-65(54)41-162-196(210,211)184-52-28-88(136-16-4-76(112)124-100(136)150)172-63(52)39-160-194(206,207)182-50-26-86(170-61(50)37-145)134-14-2-74(110)122-98(134)148/h1-24,49-72,85-96,145-146H,25-48H2,(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(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
NHRHYGRZFFCMHK-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-[[[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-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3758.0981 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3759.1054 310.3
[M+Na]+ 3781.0873 310.7
[M-H]- 3757.0908 310.5
[M+NH4]+ 3776.1319 310.5
[M+K]+ 3797.0613 310.5
[M+H-H2O]+ 3741.0954 310.4
[M+HCOO]- 3803.0963 310.5
[M+CH3COO]- 3817.1120 310.5
[M+Na-2H]- 3779.0728 310.8
[M]+ 3758.0976 310.7
[M]- 3758.0986 310.7
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.