CID 16204618

5'-ttgtcctccttgcggga-3'

Structural Information

Molecular Formula
C165H212N57O91P17S17
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=C(C(=O)NC9=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)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)OP(=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=C(N=CN=C21)N)O)S
InChI
InChI=1S/C165H212N57O91P17S17/c1-64-34-211(160(240)200-139(64)224)115-23-76(88(287-115)41-264-314(246,247)331)303-321(254,338)273-49-96-80(27-119(290-96)215-38-68(5)143(228)204-164(215)244)307-325(258,342)278-55-102-84(31-123(296-102)220-61-182-129-136(220)192-152(174)197-147(129)232)311-328(261,345)275-51-98-78(25-117(292-98)213-36-66(3)141(226)202-162(213)242)305-323(256,340)269-45-92-72(19-111(285-92)207-13-8-105(167)186-156(207)236)299-317(250,334)266-42-89-73(20-112(282-89)208-14-9-106(168)187-157(208)237)300-318(251,335)271-47-94-77(24-116(288-94)212-35-65(2)140(225)201-161(212)241)304-322(255,339)268-44-91-71(18-110(284-91)206-12-7-104(166)185-155(206)235)298-316(249,333)267-43-90-74(21-113(283-90)209-15-10-107(169)188-158(209)238)301-319(252,336)272-48-95-79(26-118(289-95)214-37-67(4)142(227)203-163(214)243)306-324(257,341)274-50-97-81(28-120(291-97)216-39-69(6)144(229)205-165(216)245)308-326(259,343)277-54-101-83(30-122(295-101)219-60-181-128-135(219)191-151(173)196-146(128)231)310-327(260,344)270-46-93-75(22-114(286-93)210-16-11-108(170)189-159(210)239)302-320(253,337)276-53-100-85(32-124(294-100)221-62-183-130-137(221)193-153(175)198-148(130)233)312-330(263,347)280-56-103-86(33-125(297-103)222-63-184-131-138(222)194-154(176)199-149(131)234)313-329(262,346)279-52-99-82(29-121(293-99)218-59-180-127-134(218)190-150(172)195-145(127)230)309-315(248,332)265-40-87-70(223)17-109(281-87)217-58-179-126-132(171)177-57-178-133(126)217/h7-16,34-39,57-63,70-103,109-125,223H,17-33,40-56H2,1-6H3,(H,248,332)(H,249,333)(H,250,334)(H,251,335)(H,252,336)(H,253,337)(H,254,338)(H,255,339)(H,256,340)(H,257,341)(H,258,342)(H,259,343)(H,260,344)(H,261,345)(H,262,346)(H,263,347)(H2,166,185,235)(H2,167,186,236)(H2,168,187,237)(H2,169,188,238)(H2,170,189,239)(H2,171,177,178)(H,200,224,240)(H,201,225,241)(H,202,226,242)(H,203,227,243)(H,204,228,244)(H,205,229,245)(H2,246,247,331)(H3,172,190,195,230)(H3,173,191,196,231)(H3,174,192,197,232)(H3,175,193,198,233)(H3,176,194,199,234)
InChIKey
PBIRPDCNASXVID-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

5517.4507 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5518.4580 311.5
[M+Na]+ 5540.4399 311.5
[M-H]- 5516.4434 311.5
[M+NH4]+ 5535.4845 311.5
[M+K]+ 5556.4139 311.5
[M+H-H2O]+ 5500.4480 311.5
[M+HCOO]- 5562.4489 311.5
[M+CH3COO]- 5576.4646 311.5
[M+Na-2H]- 5538.4254 311.5
[M]+ 5517.4502 311.5
[M]- 5517.4512 311.5
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.