CID 16130159

S2(dc)20

Structural Information

Molecular Formula
C180H241N60O80P19S38
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)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(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)N1C=CC(=NC1=O)N)S)O
InChI
InChI=1S/C180H241N60O80P19S38/c181-121-1-21-221(161(243)201-121)141-41-81(242)102(283-141)62-263-321(340,341)303-83-43-143(223-23-3-123(183)203-163(223)245)285-104(83)64-265-323(344,345)305-85-45-145(225-25-5-125(185)205-165(225)247)287-106(85)66-267-325(348,349)307-87-47-147(227-27-7-127(187)207-167(227)249)289-108(87)68-269-327(352,353)309-89-49-149(229-29-9-129(189)209-169(229)251)291-110(89)70-271-329(356,357)311-91-51-151(231-31-11-131(191)211-171(231)253)293-112(91)72-273-331(360,361)313-93-53-153(233-33-13-133(193)213-173(233)255)295-114(93)74-275-333(364,365)315-95-55-155(235-35-15-135(195)215-175(235)257)297-116(95)76-277-335(368,369)317-97-57-157(237-37-17-137(197)217-177(237)259)299-118(97)78-279-337(372,373)319-99-59-159(239-39-19-139(199)219-179(239)261)301-120(99)80-281-339(376,377)320-100-60-160(240-40-20-140(200)220-180(240)262)300-119(100)79-280-338(374,375)318-98-58-158(238-38-18-138(198)218-178(238)260)298-117(98)77-278-336(370,371)316-96-56-156(236-36-16-136(196)216-176(236)258)296-115(96)75-276-334(366,367)314-94-54-154(234-34-14-134(194)214-174(234)256)294-113(94)73-274-332(362,363)312-92-52-152(232-32-12-132(192)212-172(232)254)292-111(92)71-272-330(358,359)310-90-50-150(230-30-10-130(190)210-170(230)252)290-109(90)69-270-328(354,355)308-88-48-148(228-28-8-128(188)208-168(228)250)288-107(88)67-268-326(350,351)306-86-46-146(226-26-6-126(186)206-166(226)248)286-105(86)65-266-324(346,347)304-84-44-144(224-24-4-124(184)204-164(224)246)284-103(84)63-264-322(342,343)302-82-42-142(282-101(82)61-241)222-22-2-122(182)202-162(222)244/h1-40,81-120,141-160,241-242H,41-80H2,(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,366,367)(H,368,369)(H,370,371)(H,372,373)(H,374,375)(H,376,377)(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
CFCANJJUSAOULX-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-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

6326.1035 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6327.1108 311.5
[M+Na]+ 6349.0927 311.5
[M-H]- 6325.0962 311.5
[M+NH4]+ 6344.1373 311.5
[M+K]+ 6365.0667 311.5
[M+H-H2O]+ 6309.1008 311.5
[M+HCOO]- 6371.1017 311.5
[M+CH3COO]- 6385.1174 311.5
[M+Na-2H]- 6347.0782 311.5
[M]+ 6326.1030 311.5
[M]- 6326.1040 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.