CID 16186154

S-dc18

Structural Information

Molecular Formula
C162H217N54O89P17S17
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)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)S)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/C162H217N54O89P17S17/c163-109-1-19-199(145(219)181-109)127-37-73(218)92(272-127)56-254-306(237,323)290-75-39-129(201-21-3-111(165)183-147(201)221)274-94(75)58-256-308(239,325)292-77-41-131(203-23-5-113(167)185-149(203)223)276-96(77)60-258-310(241,327)294-79-43-133(205-25-7-115(169)187-151(205)225)278-98(79)62-260-312(243,329)296-81-45-135(207-27-9-117(171)189-153(207)227)280-100(81)64-262-314(245,331)298-83-47-137(209-29-11-119(173)191-155(209)229)282-102(83)66-264-316(247,333)300-85-49-139(211-31-13-121(175)193-157(211)231)284-104(85)68-266-318(249,335)302-87-51-141(213-33-15-123(177)195-159(213)233)286-106(87)70-268-320(251,337)304-89-53-143(215-35-17-125(179)197-161(215)235)288-108(89)72-270-322(253,339)305-90-54-144(216-36-18-126(180)198-162(216)236)287-107(90)71-269-321(252,338)303-88-52-142(214-34-16-124(178)196-160(214)234)285-105(88)69-267-319(250,336)301-86-50-140(212-32-14-122(176)194-158(212)232)283-103(86)67-265-317(248,334)299-84-48-138(210-30-12-120(174)192-156(210)230)281-101(84)65-263-315(246,332)297-82-46-136(208-28-10-118(172)190-154(208)228)279-99(82)63-261-313(244,330)295-80-44-134(206-26-8-116(170)188-152(206)226)277-97(80)61-259-311(242,328)293-78-42-132(204-24-6-114(168)186-150(204)224)275-95(78)59-257-309(240,326)291-76-40-130(202-22-4-112(166)184-148(202)222)273-93(76)57-255-307(238,324)289-74-38-128(271-91(74)55-217)200-20-2-110(164)182-146(200)220/h1-36,73-108,127-144,217-218H,37-72H2,(H,237,323)(H,238,324)(H,239,325)(H,240,326)(H,241,327)(H,242,328)(H,243,329)(H,244,330)(H,245,331)(H,246,332)(H,247,333)(H,248,334)(H,249,335)(H,250,336)(H,251,337)(H,252,338)(H,253,339)(H2,163,181,219)(H2,164,182,220)(H2,165,183,221)(H2,166,184,222)(H2,167,185,223)(H2,168,186,224)(H2,169,187,225)(H2,170,188,226)(H2,171,189,227)(H2,172,190,228)(H2,173,191,229)(H2,174,192,230)(H2,175,193,231)(H2,176,194,232)(H2,177,195,233)(H2,178,196,234)(H2,179,197,235)(H2,180,198,236)
InChIKey
LZOBNOQTDJKSMD-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[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-sulfanylphosphoryl]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

5412.4907 Da
Monoisotopic Mass

-12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5413.4980 311.6
[M+Na]+ 5435.4799 311.6
[M-H]- 5411.4834 311.6
[M+NH4]+ 5430.5245 311.6
[M+K]+ 5451.4539 311.6
[M+H-H2O]+ 5395.4880 311.6
[M+HCOO]- 5457.4889 311.6
[M+CH3COO]- 5471.5046 311.6
[M+Na-2H]- 5433.4654 311.6
[M]+ 5412.4902 311.6
[M]- 5412.4912 311.6
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.