CID 16204661

5'-gggcgtgggcg-3'

Structural Information

Molecular Formula
C108H135N48O57P11S11
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)O)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C108H135N48O57P11S11/c1-37-17-148(108(169)145-89(37)158)65-9-41(206-217(174,228)188-24-55-46(14-70(199-55)154-34-124-78-86(154)134-103(116)142-95(78)164)211-222(179,233)192-28-59-48(16-72(203-59)156-36-126-80-88(156)136-105(118)144-97(80)166)213-224(181,235)191-26-57-43(11-67(201-57)151-31-121-75-83(151)131-100(113)139-92(75)161)208-219(176,230)184-20-51-39(7-63(194-51)146-4-2-60(109)127-106(146)167)204-215(172,226)183-18-49-38(157)6-62(193-49)149-29-119-73-81(149)129-98(111)137-90(73)159)53(196-65)22-186-221(178,232)210-45-13-69(153-33-123-77-85(153)133-102(115)141-94(77)163)198-54(45)23-187-216(173,227)205-40-8-64(147-5-3-61(110)128-107(147)168)195-52(40)21-185-220(177,231)209-44-12-68(152-32-122-76-84(152)132-101(114)140-93(76)162)202-58(44)27-190-223(180,234)212-47-15-71(155-35-125-79-87(155)135-104(117)143-96(79)165)200-56(47)25-189-218(175,229)207-42-10-66(197-50(42)19-182-214(170,171)225)150-30-120-74-82(150)130-99(112)138-91(74)160/h2-5,17,29-36,38-59,62-72,157H,6-16,18-28H2,1H3,(H,172,226)(H,173,227)(H,174,228)(H,175,229)(H,176,230)(H,177,231)(H,178,232)(H,179,233)(H,180,234)(H,181,235)(H2,109,127,167)(H2,110,128,168)(H,145,158,169)(H2,170,171,225)(H3,111,129,137,159)(H3,112,130,138,160)(H3,113,131,139,161)(H3,114,132,140,162)(H3,115,133,141,163)(H3,116,134,142,164)(H3,117,135,143,165)(H3,118,136,144,166)
InChIKey
DCJCZXNWXZVQAO-UHFFFAOYSA-N
Compound name
1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3708.318 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3709.3253 307.9
[M+Na]+ 3731.3072 308.6
[M-H]- 3707.3107 307.9
[M+NH4]+ 3726.3518 308.1
[M+K]+ 3747.2812 308.2
[M+H-H2O]+ 3691.3153 307.9
[M+HCOO]- 3753.3162 308.2
[M+CH3COO]- 3767.3319 308.3
[M+Na-2H]- 3729.2927 309.0
[M]+ 3708.3175 308.6
[M]- 3708.3185 308.6
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.