CID 16186515

5'-dmtr-ggaggtgggtctg-3'

Structural Information

Molecular Formula
C150H178N54O80P12
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1CC(O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C150H178N54O80P12/c1-60-34-193(147(218)189-127(60)206)97-23-71(275-285(221,222)248-38-81-68(205)21-95(260-81)197-52-164-109-119(197)173-138(153)181-130(109)209)84(263-97)40-250-287(225,226)274-70-22-96(192-20-19-94(151)172-146(192)217)262-83(70)39-249-288(227,228)276-72-24-98(194-35-61(2)128(207)190-148(194)219)264-85(72)41-251-290(231,232)279-76-29-103(200-55-167-112-122(200)176-141(156)184-133(112)212)271-92(76)48-258-296(243,244)284-80-33-107(204-59-171-116-126(204)180-145(160)188-137(116)216)272-93(80)49-259-294(239,240)282-78-31-105(202-57-169-114-124(202)178-143(158)186-135(114)214)268-89(78)45-255-289(229,230)277-73-25-99(195-36-62(3)129(208)191-149(195)220)265-86(73)42-252-291(233,234)280-77-30-104(201-56-168-113-123(201)177-142(157)185-134(113)213)270-91(77)47-257-295(241,242)283-79-32-106(203-58-170-115-125(203)179-144(159)187-136(115)215)269-90(79)46-256-292(235,236)278-74-27-100(196-51-163-108-117(152)161-50-162-118(108)196)266-87(74)43-254-293(237,238)281-75-28-102(199-54-166-111-121(199)175-140(155)183-132(111)211)267-88(75)44-253-286(223,224)273-69-26-101(198-53-165-110-120(198)174-139(154)182-131(110)210)261-82(69)37-247-150(63-9-7-6-8-10-63,64-11-15-66(245-4)16-12-64)65-13-17-67(246-5)18-14-65/h6-20,34-36,50-59,68-93,95-107,205H,21-33,37-49H2,1-5H3,(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H2,151,172,217)(H2,152,161,162)(H,189,206,218)(H,190,207,219)(H,191,208,220)(H3,153,173,181,209)(H3,154,174,182,210)(H3,155,175,183,211)(H3,156,176,184,212)(H3,157,177,185,213)(H3,158,178,186,214)(H3,159,179,187,215)(H3,160,180,188,216)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,95+,96+,97+,98+,99+,100?,101+,102+,103+,104+,105+,106+,107+/m0/s1
InChIKey
AOBIRSBVHOZSGW-PYUHKDBKSA-N
Compound name
[(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-[[[(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)-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]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]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-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] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4386.8374 Da
Monoisotopic Mass

-22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4387.8447 310.6
[M+Na]+ 4409.8266 310.8
[M-H]- 4385.8301 310.7
[M+NH4]+ 4404.8712 310.7
[M+K]+ 4425.8006 310.7
[M+H-H2O]+ 4369.8347 310.6
[M+HCOO]- 4431.8356 310.7
[M+CH3COO]- 4445.8513 310.7
[M+Na-2H]- 4407.8121 311.0
[M]+ 4386.8369 310.8
[M]- 4386.8379 310.8
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.