CID 16133645

S-dc15

Structural Information

Molecular Formula
C135H181N45O74P14S14
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C135H181N45O74P14S14/c136-91-1-16-166(121(183)151-91)106-31-61(182)77(227-106)47-212-255(198,269)242-63-33-108(168-18-3-93(138)153-123(168)185)229-79(63)49-214-257(200,271)244-65-35-110(170-20-5-95(140)155-125(170)187)231-81(65)51-216-259(202,273)246-67-37-112(172-22-7-97(142)157-127(172)189)233-83(67)53-218-261(204,275)248-69-39-114(174-24-9-99(144)159-129(174)191)235-85(69)55-220-263(206,277)250-71-41-116(176-26-11-101(146)161-131(176)193)237-87(71)57-222-265(208,279)252-73-43-118(178-28-13-103(148)163-133(178)195)239-89(73)59-224-267(210,281)254-75-45-120(180-30-15-105(150)165-135(180)197)240-90(75)60-225-268(211,282)253-74-44-119(179-29-14-104(149)164-134(179)196)238-88(74)58-223-266(209,280)251-72-42-117(177-27-12-102(147)162-132(177)194)236-86(72)56-221-264(207,278)249-70-40-115(175-25-10-100(145)160-130(175)192)234-84(70)54-219-262(205,276)247-68-38-113(173-23-8-98(143)158-128(173)190)232-82(68)52-217-260(203,274)245-66-36-111(171-21-6-96(141)156-126(171)188)230-80(66)50-215-258(201,272)243-64-34-109(169-19-4-94(139)154-124(169)186)228-78(64)48-213-256(199,270)241-62-32-107(226-76(62)46-181)167-17-2-92(137)152-122(167)184/h1-30,61-90,106-120,181-182H,31-60H2,(H,198,269)(H,199,270)(H,200,271)(H,201,272)(H,202,273)(H,203,274)(H,204,275)(H,205,276)(H,206,277)(H,207,278)(H,208,279)(H,209,280)(H,210,281)(H,211,282)(H2,136,151,183)(H2,137,152,184)(H2,138,153,185)(H2,139,154,186)(H2,140,155,187)(H2,141,156,188)(H2,142,157,189)(H2,143,158,190)(H2,144,159,191)(H2,145,160,192)(H2,146,161,193)(H2,147,162,194)(H2,148,163,195)(H2,149,164,196)(H2,150,165,197)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,255?,256?,257?,258?,259?,260?,261?,262?,263?,264?,265?,266?,267?,268?/m0/s1
InChIKey
FOWIZQXWEYJCQR-DWQVNSEESA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

4497.42 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4498.4273 311.7
[M+Na]+ 4520.4092 312.0
[M-H]- 4496.4127 311.8
[M+NH4]+ 4515.4538 311.8
[M+K]+ 4536.3832 311.8
[M+H-H2O]+ 4480.4173 311.6
[M+HCOO]- 4542.4182 311.8
[M+CH3COO]- 4556.4339 311.8
[M+Na-2H]- 4518.3947 312.2
[M]+ 4497.4195 311.9
[M]- 4497.4205 311.9
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.