CID 16197479

Tcgt*cgctgt*ctcc

Structural Information

Molecular Formula
C150H207N43O76P14
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)N(C9=O)C)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)N(C1=O)C)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/C150H207N43O76P14/c1-70-48-186(146(209)175-129(70)195)115-40-81(90(249-115)54-229-270(8,214)215)262-276(14,221)231-56-92-79(38-113(245-92)184-32-26-107(155)167-144(184)207)260-274(12,219)241-65-101-87(46-121(255-101)192-68-161-124-127(192)170-138(158)173-133(124)199)268-282(20,227)238-62-98-85(44-119(252-98)190-52-74(5)136(202)179(7)150(190)213)266-280(18,225)234-58-94-80(39-114(247-94)185-33-27-108(156)168-145(185)208)261-275(13,220)240-64-100-86(45-120(254-100)191-67-160-123-126(191)169-137(157)172-132(123)198)267-281(19,226)235-59-95-78(37-112(248-95)183-31-25-106(154)166-143(183)206)259-273(11,218)237-61-97-83(42-117(251-97)188-50-72(3)131(197)177-148(188)211)264-278(16,223)242-66-102-88(47-122(256-102)193-69-162-125-128(193)171-139(159)174-134(125)200)269-283(21,228)239-63-99-84(43-118(253-99)189-51-73(4)135(201)178(6)149(189)212)265-279(17,224)233-57-93-77(36-111(246-93)182-30-24-105(153)165-142(182)205)258-272(10,217)236-60-96-82(41-116(250-96)187-49-71(2)130(196)176-147(187)210)263-277(15,222)232-55-91-76(35-110(244-91)181-29-23-104(152)164-141(181)204)257-271(9,216)230-53-89-75(194)34-109(243-89)180-28-22-103(151)163-140(180)203/h22-33,48-52,67-69,75-102,109-122,194H,34-47,53-66H2,1-21H3,(H,214,215)(H2,151,163,203)(H2,152,164,204)(H2,153,165,205)(H2,154,166,206)(H2,155,167,207)(H2,156,168,208)(H,175,195,209)(H,176,196,210)(H,177,197,211)(H3,157,169,172,198)(H3,158,170,173,199)(H3,159,171,174,200)
InChIKey
LMMWEEKKIAKWJU-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-(3,5-dimethyl-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-(3,5-dimethyl-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

4259.998 Da
Monoisotopic Mass

-22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4261.0053 307.5
[M+Na]+ 4282.9872 308.4
[M-H]- 4258.9907 307.8
[M+NH4]+ 4278.0318 307.8
[M+K]+ 4298.9612 307.7
[M+H-H2O]+ 4242.9953 307.3
[M+HCOO]- 4304.9962 307.9
[M+CH3COO]- 4319.0119 308.0
[M+Na-2H]- 4280.9727 309.4
[M]+ 4259.9975 308.0
[M]- 4259.9985 308.0
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.