CID 16133634

.alpha.-dt15

Structural Information

Molecular Formula
C150H196N30O103P14
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(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)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C150H196N30O103P14/c1-61-31-166(136(198)151-121(61)183)106-16-76(182)92(256-106)47-241-284(213,214)271-78-18-108(168-33-63(3)123(185)153-138(168)200)258-94(78)49-243-286(217,218)273-80-20-110(170-35-65(5)125(187)155-140(170)202)260-96(80)51-245-288(221,222)275-82-22-112(172-37-67(7)127(189)157-142(172)204)262-98(82)53-247-290(225,226)277-84-24-114(174-39-69(9)129(191)159-144(174)206)264-100(84)55-249-292(229,230)279-86-26-116(176-41-71(11)131(193)161-146(176)208)266-102(86)57-251-294(233,234)281-88-28-118(178-43-73(13)133(195)163-148(178)210)268-104(88)59-253-296(237,238)283-90-30-120(180-45-75(15)135(197)165-150(180)212)269-105(90)60-254-297(239,240)282-89-29-119(179-44-74(14)134(196)164-149(179)211)267-103(89)58-252-295(235,236)280-87-27-117(177-42-72(12)132(194)162-147(177)209)265-101(87)56-250-293(231,232)278-85-25-115(175-40-70(10)130(192)160-145(175)207)263-99(85)54-248-291(227,228)276-83-23-113(173-38-68(8)128(190)158-143(173)205)261-97(83)52-246-289(223,224)274-81-21-111(171-36-66(6)126(188)156-141(171)203)259-95(81)50-244-287(219,220)272-79-19-109(169-34-64(4)124(186)154-139(169)201)257-93(79)48-242-285(215,216)270-77-17-107(255-91(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,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(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
ZDAMSCLJLJVJHR-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-[[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]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

1
References

6
Patents

4498.735 Da
Monoisotopic Mass

-24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4499.7423 316.3
[M+Na]+ 4521.7242 317.0
[M-H]- 4497.7277 316.8
[M+NH4]+ 4516.7688 316.5
[M+K]+ 4537.6982 316.2
[M+H-H2O]+ 4481.7323 315.7
[M+HCOO]- 4543.7332 316.4
[M+CH3COO]- 4557.7489 316.3
[M+Na-2H]- 4519.7097 316.9
[M]+ 4498.7345 316.7
[M]- 4498.7355 316.7
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.