CID 16186452

T t t t t t t t t t t t t t t, phosphorothioate

Structural Information

Molecular Formula
C150H196N30O89P14S14
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=O)(OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C150H196N30O89P14S14/c1-61-31-166(136(198)151-121(61)183)106-16-76(182)92(242-106)47-227-270(213,284)257-78-18-108(168-33-63(3)123(185)153-138(168)200)244-94(78)49-229-272(215,286)259-80-20-110(170-35-65(5)125(187)155-140(170)202)246-96(80)51-231-274(217,288)261-82-22-112(172-37-67(7)127(189)157-142(172)204)248-98(82)53-233-276(219,290)263-84-24-114(174-39-69(9)129(191)159-144(174)206)250-100(84)55-235-278(221,292)265-86-26-116(176-41-71(11)131(193)161-146(176)208)252-102(86)57-237-280(223,294)267-88-28-118(178-43-73(13)133(195)163-148(178)210)254-104(88)59-239-282(225,296)269-90-30-120(180-45-75(15)135(197)165-150(180)212)255-105(90)60-240-283(226,297)268-89-29-119(179-44-74(14)134(196)164-149(179)211)253-103(89)58-238-281(224,295)266-87-27-117(177-42-72(12)132(194)162-147(177)209)251-101(87)56-236-279(222,293)264-85-25-115(175-40-70(10)130(192)160-145(175)207)249-99(85)54-234-277(220,291)262-83-23-113(173-38-68(8)128(190)158-143(173)205)247-97(83)52-232-275(218,289)260-81-21-111(171-36-66(6)126(188)156-141(171)203)245-95(81)50-230-273(216,287)258-79-19-109(169-34-64(4)124(186)154-139(169)201)243-93(79)48-228-271(214,285)256-77-17-107(241-91(77)46-181)167-32-62(2)122(184)152-137(167)199/h31-45,76-120,181-182H,16-30,46-60H2,1-15H3,(H,213,284)(H,214,285)(H,215,286)(H,216,287)(H,217,288)(H,218,289)(H,219,290)(H,220,291)(H,221,292)(H,222,293)(H,223,294)(H,224,295)(H,225,296)(H,226,297)(H,151,183,198)(H,152,184,199)(H,153,185,200)(H,154,186,201)(H,155,187,202)(H,156,188,203)(H,157,189,204)(H,158,190,205)(H,159,191,206)(H,160,192,207)(H,161,193,208)(H,162,194,209)(H,163,195,210)(H,164,196,211)(H,165,197,212)
InChIKey
VOXMSOFYTKAXCM-UHFFFAOYSA-N
Compound name
1-[4-hydroxy-5-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4722.415 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4723.4223 312.2
[M+Na]+ 4745.4042 312.5
[M-H]- 4721.4077 312.4
[M+NH4]+ 4740.4488 312.3
[M+K]+ 4761.3782 312.3
[M+H-H2O]+ 4705.4123 312.1
[M+HCOO]- 4767.4132 312.3
[M+CH3COO]- 4781.4289 312.3
[M+Na-2H]- 4743.3897 312.6
[M]+ 4722.4145 312.5
[M]- 4722.4155 312.5
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.