CID 16161422

Schembl29403197

Structural Information

Molecular Formula
C83H97N27O40P6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCCO
InChI
InChI=1S/C83H97N27O40P6/c1-39-23-105(83(117)104-74(39)112)57-17-45(51(139-57)27-130-24-42-12-13-43(131-25-40-8-4-2-5-9-40)44(16-42)132-26-41-10-6-3-7-11-41)146-152(120,121)134-30-54-48(20-60(142-54)108-36-93-65-71(108)97-80(86)101-76(65)114)149-155(126,127)137-32-56-50(22-62(144-56)110-38-95-67-73(110)99-82(88)103-78(67)116)150-156(128,129)138-31-55-49(21-61(143-55)109-37-94-66-72(109)98-81(87)102-77(66)115)148-154(124,125)136-29-53-47(18-58(140-53)106-34-91-63-68(84)89-33-90-69(63)106)147-153(122,123)135-28-52-46(145-151(118,119)133-15-14-111)19-59(141-52)107-35-92-64-70(107)96-79(85)100-75(64)113/h2-13,16,23,33-38,45-62,111H,14-15,17-22,24-32H2,1H3,(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H2,84,89,90)(H,104,112,117)(H3,85,96,100,113)(H3,86,97,101,114)(H3,87,98,102,115)(H3,88,99,103,116)/t45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m0/s1
InChIKey
YRRFHZVLPDRUHE-DBBFKXDPSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] 2-hydroxyethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

2297.4812 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2298.4885 238.7
[M+Na]+ 2320.4704 249.1
[M-H]- 2296.4739 239.1
[M+NH4]+ 2315.5150 242.3
[M+K]+ 2336.4444 245.5
[M+H-H2O]+ 2280.4785 237.3
[M+HCOO]- 2342.4794 243.3
[M+CH3COO]- 2356.4951 245.0
[M+Na-2H]- 2318.4559 248.4
[M]+ 2297.4807 247.1
[M]- 2297.4817 247.1
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.