CID 16729341

5'-(2'-methoxy)[g-guuuuugugu]-3'-oi

Structural Information

Molecular Formula
C132H180N34O83P10
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](O[C@H](C1OC)N2C=CC(=O)NC2=O)COP(=O)(O)O[C@@H]3[C@H](O[C@H](C3OC)N4C=NC5=C4N=C(NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H](C6OC)N7C=CC(=O)NC7=O)COP(=O)(O)O[C@@H]8[C@H](O[C@H](C8OC)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H](C1OC)N1C=NC2=C1N=C(NC2=O)N)CO
InChI
InChI=1S/C132H180N34O83P10/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-76(175)239-81-59(229-111(92(81)207-2)156-36-29-69(168)141-126(156)180)44-218-251(189,190)247-89-67(237-119(100(89)215-10)164-55-138-78-104(164)149-123(134)153-108(78)177)52-226-256(199,200)246-88-65(235-117(99(88)214-9)162-42-35-75(174)147-132(162)186)50-225-259(205,206)249-91-68(238-121(102(91)217-12)166-57-140-80-106(166)151-125(136)155-110(80)179)53-227-257(201,202)245-87-63(233-116(98(87)213-8)161-41-34-74(173)146-131(161)185)48-223-254(195,196)243-85-61(231-114(96(85)211-6)159-39-32-72(171)144-129(159)183)46-221-252(191,192)241-83-60(230-112(94(83)209-4)157-37-30-70(169)142-127(157)181)45-220-253(193,194)242-84-62(232-113(95(84)210-5)158-38-31-71(170)143-128(158)182)47-222-255(197,198)244-86-64(234-115(97(86)212-7)160-40-33-73(172)145-130(160)184)49-224-258(203,204)248-90-66(236-120(101(90)216-11)165-56-139-79-105(165)150-124(135)154-109(79)178)51-219-250(187,188)240-82-58(43-167)228-118(93(82)208-3)163-54-137-77-103(163)148-122(133)152-107(77)176/h20-21,29-42,54-68,81-102,111-121,167H,13-19,22-28,43-53H2,1-12H3,(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,141,168,180)(H,142,169,181)(H,143,170,182)(H,144,171,183)(H,145,172,184)(H,146,173,185)(H,147,174,186)(H3,133,148,152,176)(H3,134,149,153,177)(H3,135,150,154,178)(H3,136,151,155,179)/b21-20-/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,102?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m1/s1
InChIKey
QGAHWRQVTZWDDV-NSLAZCQGSA-N
Compound name
[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3878.8286 Da
Monoisotopic Mass

-20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3879.8359 307.2
[M+Na]+ 3901.8178 309.4
[M-H]- 3877.8213 308.3
[M+NH4]+ 3896.8624 308.0
[M+K]+ 3917.7918 307.6
[M+H-H2O]+ 3861.8259 306.2
[M+HCOO]- 3923.8268 308.0
[M+CH3COO]- 3937.8425 308.0
[M+Na-2H]- 3899.8033 310.9
[M]+ 3878.8281 307.9
[M]- 3878.8291 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.