CID 16204666

5'-ttttttttttgggcg-3'

Structural Information

Molecular Formula
C149H192N43O86P15S15
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=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)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=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=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(=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)S
InChI
InChI=1S/C149H192N43O86P15S15/c1-57-28-179(140(209)168-121(57)194)100-15-69(83(252-100)39-235-279(219,220)294)266-281(222,296)238-41-85-70(16-101(253-85)180-29-58(2)122(195)169-141(180)210)267-282(223,297)239-42-86-71(17-102(254-86)181-30-59(3)123(196)170-142(181)211)268-283(224,298)240-43-87-72(18-103(255-87)182-31-60(4)124(197)171-143(182)212)269-284(225,299)241-44-88-73(19-104(256-88)183-32-61(5)125(198)172-144(183)213)270-285(226,300)242-45-89-74(20-105(257-89)184-33-62(6)126(199)173-145(184)214)271-286(227,301)243-46-90-75(21-106(258-90)185-34-63(7)127(200)174-146(185)215)272-287(228,302)244-47-91-76(22-107(259-91)186-35-64(8)128(201)175-147(186)216)273-288(229,303)245-48-92-77(23-108(260-92)187-36-65(9)129(202)176-148(187)217)274-289(230,304)246-49-93-78(24-109(261-93)188-37-66(10)130(203)177-149(188)218)275-290(231,305)247-50-94-80(26-111(262-94)191-55-157-115-119(191)162-137(153)166-133(115)206)277-292(233,307)249-52-96-81(27-112(264-96)192-56-158-116-120(192)163-138(154)167-134(116)207)278-293(234,308)248-51-95-79(25-110(263-95)190-54-156-114-118(190)161-136(152)165-132(114)205)276-291(232,306)237-40-84-68(14-99(251-84)178-12-11-97(150)159-139(178)208)265-280(221,295)236-38-82-67(193)13-98(250-82)189-53-155-113-117(189)160-135(151)164-131(113)204/h11-12,28-37,53-56,67-96,98-112,193H,13-27,38-52H2,1-10H3,(H,221,295)(H,222,296)(H,223,297)(H,224,298)(H,225,299)(H,226,300)(H,227,301)(H,228,302)(H,229,303)(H,230,304)(H,231,305)(H,232,306)(H,233,307)(H,234,308)(H2,150,159,208)(H,168,194,209)(H,169,195,210)(H,170,196,211)(H,171,197,212)(H,172,198,213)(H,173,199,214)(H,174,200,215)(H,175,201,216)(H,176,202,217)(H,177,203,218)(H2,219,220,294)(H3,151,160,164,204)(H3,152,161,165,205)(H3,153,162,166,206)(H3,154,163,167,207)
InChIKey
WANVOWXVNBVKSZ-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[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-[[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-sulfanylphosphoryl]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-(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-(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-(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-(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

4903.385 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4904.3923 311.6
[M+Na]+ 4926.3742 311.7
[M-H]- 4902.3777 311.6
[M+NH4]+ 4921.4188 311.6
[M+K]+ 4942.3482 311.6
[M+H-H2O]+ 4886.3823 311.6
[M+HCOO]- 4948.3832 311.6
[M+CH3COO]- 4962.3989 311.6
[M+Na-2H]- 4924.3597 311.7
[M]+ 4903.3845 311.7
[M]- 4903.3855 311.7
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.