CID 16133633

.alpha.-dt14

Structural Information

Molecular Formula
C140H183N28O96P13
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(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)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/C140H183N28O96P13/c1-57-29-155(127(185)141-113(57)171)99-15-71(170)86(239-99)44-225-265(199,200)253-73-17-101(157-31-59(3)115(173)143-129(157)187)241-88(73)46-227-267(203,204)255-75-19-103(159-33-61(5)117(175)145-131(159)189)243-90(75)48-229-269(207,208)257-77-21-105(161-35-63(7)119(177)147-133(161)191)245-92(77)50-231-271(211,212)259-79-23-107(163-37-65(9)121(179)149-135(163)193)247-94(79)52-233-273(215,216)261-81-25-109(165-39-67(11)123(181)151-137(165)195)249-96(81)54-235-275(219,220)263-83-27-111(167-41-69(13)125(183)153-139(167)197)251-98(83)56-237-277(223,224)264-84-28-112(168-42-70(14)126(184)154-140(168)198)250-97(84)55-236-276(221,222)262-82-26-110(166-40-68(12)124(182)152-138(166)196)248-95(82)53-234-274(217,218)260-80-24-108(164-38-66(10)122(180)150-136(164)194)246-93(80)51-232-272(213,214)258-78-22-106(162-36-64(8)120(178)148-134(162)192)244-91(78)49-230-270(209,210)256-76-20-104(160-34-62(6)118(176)146-132(160)190)242-89(76)47-228-268(205,206)254-74-18-102(158-32-60(4)116(174)144-130(158)188)240-87(74)45-226-266(201,202)252-72-16-100(238-85(72)43-169)156-30-58(2)114(172)142-128(156)186/h29-42,71-112,169-170H,15-28,43-56H2,1-14H3,(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,141,171,185)(H,142,172,186)(H,143,173,187)(H,144,174,188)(H,145,175,189)(H,146,176,190)(H,147,177,191)(H,148,178,192)(H,149,179,193)(H,150,180,194)(H,151,181,195)(H,152,182,196)(H,153,183,197)(H,154,184,198)
InChIKey
LAODDFSRVNOLHC-UHFFFAOYSA-N
Compound name
[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

4194.689 Da
Monoisotopic Mass

-22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4195.6963 316.2
[M+Na]+ 4217.6782 317.6
[M-H]- 4193.6817 317.2
[M+NH4]+ 4212.7228 316.8
[M+K]+ 4233.6522 316.2
[M+H-H2O]+ 4177.6863 315.3
[M+HCOO]- 4239.6872 316.6
[M+CH3COO]- 4253.7029 316.5
[M+Na-2H]- 4215.6637 317.9
[M]+ 4194.6885 316.9
[M]- 4194.6895 316.9
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.