CID 16197473

5'tcgtcgctgtctcc-3'

Structural Information

Molecular Formula
C148H203N43O76P14
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C)O)OP(=O)(C)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=O)(C)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(C)OCC8C(CC(O8)N9C=C(C(=O)NC9=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)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/C148H203N43O76P14/c1-68-46-184(144(207)173-127(68)193)113-38-79(88(247-113)52-227-268(6,212)213)260-274(12,219)229-54-90-77(36-111(243-90)182-30-24-105(153)165-142(182)205)258-272(10,217)239-63-99-85(44-119(253-99)190-66-159-122-125(190)168-136(156)171-133(122)199)266-280(18,225)236-60-96-82(41-116(250-96)187-49-71(4)130(196)176-147(187)210)263-277(15,222)232-56-92-78(37-112(245-92)183-31-25-106(154)166-143(183)206)259-273(11,218)238-62-98-84(43-118(252-98)189-65-158-121-124(189)167-135(155)170-132(121)198)265-279(17,224)233-57-93-76(35-110(246-93)181-29-23-104(152)164-141(181)204)257-271(9,216)235-59-95-83(42-117(249-95)188-50-72(5)131(197)177-148(188)211)264-278(16,223)240-64-100-86(45-120(254-100)191-67-160-123-126(191)169-137(157)172-134(123)200)267-281(19,226)237-61-97-81(40-115(251-97)186-48-70(3)129(195)175-146(186)209)262-276(14,221)231-55-91-75(34-109(244-91)180-28-22-103(151)163-140(180)203)256-270(8,215)234-58-94-80(39-114(248-94)185-47-69(2)128(194)174-145(185)208)261-275(13,220)230-53-89-74(33-108(242-89)179-27-21-102(150)162-139(179)202)255-269(7,214)228-51-87-73(192)32-107(241-87)178-26-20-101(149)161-138(178)201/h20-31,46-50,65-67,73-100,107-120,192H,32-45,51-64H2,1-19H3,(H,212,213)(H2,149,161,201)(H2,150,162,202)(H2,151,163,203)(H2,152,164,204)(H2,153,165,205)(H2,154,166,206)(H,173,193,207)(H,174,194,208)(H,175,195,209)(H,176,196,210)(H,177,197,211)(H3,155,167,170,198)(H3,156,168,171,199)(H3,157,169,172,200)
InChIKey
SMDDBJFTOBZDDK-UHFFFAOYSA-N
Compound name
[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4231.967 Da
Monoisotopic Mass

-23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4232.9743 307.4
[M+Na]+ 4254.9562 308.3
[M-H]- 4230.9597 307.7
[M+NH4]+ 4250.0008 307.7
[M+K]+ 4270.9302 307.7
[M+H-H2O]+ 4214.9643 307.2
[M+HCOO]- 4276.9652 307.8
[M+CH3COO]- 4290.9809 307.9
[M+Na-2H]- 4252.9417 309.4
[M]+ 4231.9665 307.9
[M]- 4231.9675 307.9
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.