CID 16197264

Antisense oligo to capped 5' end of hiv rna

Structural Information

Molecular Formula
C158H208N62O70P14
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)OP(=O)(C)OCC5C(CC(O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(C)OCC8C(CC(O8)N9C=NC1=C(N=CN=C19)N)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C158H208N62O70P14/c1-71-40-211(158(232)205-146(71)223)112-30-77(101(267-112)55-261-304(246,247)290-73-26-108(262-87(73)41-221)207-21-16-103(160)195-154(207)228)280-294(5,236)253-47-93-81(34-116(269-93)215-65-188-125-134(167)176-59-182-140(125)215)283-297(8,239)254-48-94-78(31-113(270-94)212-62-185-122-131(164)173-56-179-137(122)212)282-296(7,238)251-45-91-75(28-110(266-91)209-23-18-105(162)197-156(209)230)278-292(3,234)249-44-90-76(29-111(265-90)210-24-19-106(163)198-157(210)231)279-293(4,235)252-46-92-80(33-115(268-92)214-64-187-124-133(166)175-58-181-139(124)214)284-298(9,240)258-52-98-85(38-120(274-98)219-69-192-129-144(219)200-151(171)203-148(129)225)288-302(13,244)256-50-96-83(36-118(272-96)217-67-190-127-136(169)178-61-184-142(127)217)286-300(11,242)260-54-100-86(39-121(276-100)220-70-193-130-145(220)201-152(172)204-149(130)226)289-303(14,245)257-51-97-82(35-117(273-97)216-66-189-126-135(168)177-60-183-141(126)216)285-299(10,241)259-53-99-84(37-119(275-99)218-68-191-128-143(218)199-150(170)202-147(128)224)287-301(12,243)255-49-95-79(32-114(271-95)213-63-186-123-132(165)174-57-180-138(123)213)281-295(6,237)250-43-89-74(27-109(264-89)208-22-17-104(161)196-155(208)229)277-291(2,233)248-42-88-72(222)25-107(263-88)206-20-15-102(159)194-153(206)227/h15-24,40,56-70,72-101,107-121,221-222H,25-39,41-55H2,1-14H3,(H,246,247)(H2,159,194,227)(H2,160,195,228)(H2,161,196,229)(H2,162,197,230)(H2,163,198,231)(H2,164,173,179)(H2,165,174,180)(H2,166,175,181)(H2,167,176,182)(H2,168,177,183)(H2,169,178,184)(H,205,223,232)(H3,170,199,202,224)(H3,171,200,203,225)(H3,172,201,204,226)
InChIKey
BBOIRXIIDJICOR-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4527.0947 Da
Monoisotopic Mass

-23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4528.1020 310.6
[M+Na]+ 4550.0839 310.7
[M-H]- 4526.0874 310.6
[M+NH4]+ 4545.1285 310.6
[M+K]+ 4566.0579 310.6
[M+H-H2O]+ 4510.0920 310.6
[M+HCOO]- 4572.0929 310.6
[M+CH3COO]- 4586.1086 310.6
[M+Na-2H]- 4548.0694 310.8
[M]+ 4527.0942 310.7
[M]- 4527.0952 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

literature stripe

Patent stripe

No patent data available for this compound.