CID 16197311

D(txtxtxtxtxtxtxtxtxtxtxtxtxt)

Structural Information

Molecular Formula
C140H183N28O70P13S26
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(OC9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)N1C=C(C(=O)NC1=O)C)S)O
InChI
InChI=1S/C140H183N28O70P13S26/c1-57-29-155(127(185)141-113(57)171)99-15-71(170)86(213-99)44-199-239(252,253)227-73-17-101(157-31-59(3)115(173)143-129(157)187)215-88(73)46-201-241(256,257)229-75-19-103(159-33-61(5)117(175)145-131(159)189)217-90(75)48-203-243(260,261)231-77-21-105(161-35-63(7)119(177)147-133(161)191)219-92(77)50-205-245(264,265)233-79-23-107(163-37-65(9)121(179)149-135(163)193)221-94(79)52-207-247(268,269)235-81-25-109(165-39-67(11)123(181)151-137(165)195)223-96(81)54-209-249(272,273)237-83-27-111(167-41-69(13)125(183)153-139(167)197)225-98(83)56-211-251(276,277)238-84-28-112(168-42-70(14)126(184)154-140(168)198)224-97(84)55-210-250(274,275)236-82-26-110(166-40-68(12)124(182)152-138(166)196)222-95(82)53-208-248(270,271)234-80-24-108(164-38-66(10)122(180)150-136(164)194)220-93(80)51-206-246(266,267)232-78-22-106(162-36-64(8)120(178)148-134(162)192)218-91(78)49-204-244(262,263)230-76-20-104(160-34-62(6)118(176)146-132(160)190)216-89(76)47-202-242(258,259)228-74-18-102(158-32-60(4)116(174)144-130(158)188)214-87(74)45-200-240(254,255)226-72-16-100(212-85(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,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(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
ZJWOFABGOBDEQZ-UHFFFAOYSA-N
Compound name
1-[4-hydroxy-5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4610.0947 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4611.1020 311.4
[M+Na]+ 4633.0839 311.4
[M-H]- 4609.0874 311.4
[M+NH4]+ 4628.1285 311.4
[M+K]+ 4649.0579 311.4
[M+H-H2O]+ 4593.0920 311.4
[M+HCOO]- 4655.0929 311.4
[M+CH3COO]- 4669.1086 311.4
[M+Na-2H]- 4631.0694 311.4
[M]+ 4610.0942 311.4
[M]- 4610.0952 311.4
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.