CID 16197577

S-dc20

Structural Information

Molecular Formula
C180H241N60O99P19S19
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(=S)(O)OC1CC(OC1COP(=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(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)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)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C180H241N60O99P19S19/c181-121-1-21-221(161(243)201-121)141-41-81(242)102(302-141)62-282-340(263,359)322-83-43-143(223-23-3-123(183)203-163(223)245)304-104(83)64-284-342(265,361)324-85-45-145(225-25-5-125(185)205-165(225)247)306-106(85)66-286-344(267,363)326-87-47-147(227-27-7-127(187)207-167(227)249)308-108(87)68-288-346(269,365)328-89-49-149(229-29-9-129(189)209-169(229)251)310-110(89)70-290-348(271,367)330-91-51-151(231-31-11-131(191)211-171(231)253)312-112(91)72-292-350(273,369)332-93-53-153(233-33-13-133(193)213-173(233)255)314-114(93)74-294-352(275,371)334-95-55-155(235-35-15-135(195)215-175(235)257)316-116(95)76-296-354(277,373)336-97-57-157(237-37-17-137(197)217-177(237)259)318-118(97)78-298-356(279,375)338-99-59-159(239-39-19-139(199)219-179(239)261)320-120(99)80-300-358(281,377)339-100-60-160(240-40-20-140(200)220-180(240)262)319-119(100)79-299-357(280,376)337-98-58-158(238-38-18-138(198)218-178(238)260)317-117(98)77-297-355(278,374)335-96-56-156(236-36-16-136(196)216-176(236)258)315-115(96)75-295-353(276,372)333-94-54-154(234-34-14-134(194)214-174(234)256)313-113(94)73-293-351(274,370)331-92-52-152(232-32-12-132(192)212-172(232)254)311-111(92)71-291-349(272,368)329-90-50-150(230-30-10-130(190)210-170(230)252)309-109(90)69-289-347(270,366)327-88-48-148(228-28-8-128(188)208-168(228)250)307-107(88)67-287-345(268,364)325-86-46-146(226-26-6-126(186)206-166(226)248)305-105(86)65-285-343(266,362)323-84-44-144(224-24-4-124(184)204-164(224)246)303-103(84)63-283-341(264,360)321-82-42-142(301-101(82)61-241)222-22-2-122(182)202-162(222)244/h1-40,81-120,141-160,241-242H,41-80H2,(H,263,359)(H,264,360)(H,265,361)(H,266,362)(H,267,363)(H,268,364)(H,269,365)(H,270,366)(H,271,367)(H,272,368)(H,273,369)(H,274,370)(H,275,371)(H,276,372)(H,277,373)(H,278,374)(H,279,375)(H,280,376)(H,281,377)(H2,181,201,243)(H2,182,202,244)(H2,183,203,245)(H2,184,204,246)(H2,185,205,247)(H2,186,206,248)(H2,187,207,249)(H2,188,208,250)(H2,189,209,251)(H2,190,210,252)(H2,191,211,253)(H2,192,212,254)(H2,193,213,255)(H2,194,214,256)(H2,195,215,257)(H2,196,216,258)(H2,197,217,259)(H2,198,218,260)(H2,199,219,261)(H2,200,220,262)
InChIKey
MBDGVWFFFOSXTQ-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-[[[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-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]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

6022.5376 Da
Monoisotopic Mass

-14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6023.5449 311.5
[M+Na]+ 6045.5268 311.5
[M-H]- 6021.5303 311.5
[M+NH4]+ 6040.5714 311.5
[M+K]+ 6061.5008 311.5
[M+H-H2O]+ 6005.5349 311.5
[M+HCOO]- 6067.5358 311.5
[M+CH3COO]- 6081.5515 311.5
[M+Na-2H]- 6043.5123 311.5
[M]+ 6022.5371 311.5
[M]- 6022.5381 311.5
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.