CID 16133636

3,4-di(benzyloxy)benzyloxy-5'-[d(tgggag)-(s)-glyceryl guanine]

Structural Information

Molecular Formula
C89H102N32O41P6
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@H](CN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C89H102N32O41P6/c1-40-21-116(89(129)114-78(40)123)59-15-47(53(151-59)27-142-23-43-12-13-45(143-24-41-8-4-2-5-9-41)46(14-43)144-25-42-10-6-3-7-11-42)157-164(132,133)146-30-56-50(18-62(154-56)119-37-101-68-75(119)106-86(93)111-81(68)126)161-167(138,139)149-32-58-52(20-64(156-58)121-39-103-70-77(121)108-88(95)113-83(70)128)162-168(140,141)150-31-57-51(19-63(155-57)120-38-102-69-76(120)107-87(94)112-82(69)127)160-166(136,137)147-28-54-48(16-60(152-54)117-35-99-65-71(90)96-33-97-72(65)117)159-165(134,135)148-29-55-49(17-61(153-55)118-36-100-67-74(118)105-85(92)110-80(67)125)158-163(130,131)145-26-44(122)22-115-34-98-66-73(115)104-84(91)109-79(66)124/h2-14,21,33-39,44,47-64,122H,15-20,22-32H2,1H3,(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H2,90,96,97)(H,114,123,129)(H3,91,104,109,124)(H3,92,105,110,125)(H3,93,106,111,126)(H3,94,107,112,127)(H3,95,108,113,128)/t44-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?/m0/s1
InChIKey
BMGDTDINOQDNOT-UZCVWZMJSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2460.5305 Da
Monoisotopic Mass

-10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2461.5378 243.0
[M+Na]+ 2483.5197 251.3
[M-H]- 2459.5232 242.5
[M+NH4]+ 2478.5643 245.8
[M+K]+ 2499.4937 248.0
[M+H-H2O]+ 2443.5278 242.0
[M+HCOO]- 2505.5287 246.8
[M+CH3COO]- 2519.5444 248.4
[M+Na-2H]- 2481.5052 252.6
[M]+ 2460.5300 250.7
[M]- 2460.5310 250.7
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.