CID 16204571

Ul44anti-a

Structural Information

Molecular Formula
C202H257N77O104P20S20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C202H257N77O104P20S20/c1-80-42-267(199(299)255-177(80)282)143-30-93(114(352-143)55-324-385(304,405)364-85-22-135(343-105(85)46-280)259-13-5-126(203)237-191(259)291)374-395(314,415)332-56-115-96(33-146(353-115)270-45-83(4)180(285)258-202(270)302)375-396(315,416)341-65-124-101(38-151(362-124)276-76-233-160-173(276)246-187(216)251-182(160)287)380-398(317,418)331-54-113-92(29-142(351-113)266-20-12-133(210)244-198(266)298)371-392(311,412)339-63-122-102(39-152(360-122)277-77-234-161-174(277)247-188(217)252-183(161)288)381-401(320,421)338-62-121-100(37-150(359-121)274-74-231-158-167(214)223-70-227-171(158)274)379-400(319,420)334-58-117-95(32-145(355-117)269-44-82(3)179(284)257-201(269)301)373-394(313,414)329-52-111-88(25-138(349-111)262-16-8-129(206)240-194(262)294)367-388(307,408)326-49-108-89(26-139(346-108)263-17-9-130(207)241-195(263)295)368-390(309,410)336-60-119-99(36-149(357-119)273-73-230-157-166(213)222-69-226-170(157)273)378-399(318,419)333-57-116-94(31-144(354-116)268-43-81(2)178(283)256-200(268)300)372-393(312,413)328-51-110-87(24-137(348-110)261-15-7-128(205)239-193(261)293)366-387(306,407)325-48-107-86(23-136(345-107)260-14-6-127(204)238-192(260)292)365-386(305,406)327-50-109-90(27-140(347-109)264-18-10-131(208)242-196(264)296)370-391(310,411)340-64-123-103(40-153(361-123)278-78-235-162-175(278)248-189(218)253-184(162)289)383-403(322,423)342-66-125-104(41-154(363-125)279-79-236-163-176(279)249-190(219)254-185(163)290)382-402(321,422)337-61-120-98(35-148(358-120)272-72-229-156-165(212)221-68-225-169(156)272)377-397(316,417)330-53-112-91(28-141(350-112)265-19-11-132(209)243-197(265)297)369-389(308,409)335-59-118-97(34-147(356-118)271-71-228-155-164(211)220-67-224-168(155)271)376-384(303,404)323-47-106-84(281)21-134(344-106)275-75-232-159-172(275)245-186(215)250-181(159)286/h5-20,42-45,67-79,84-125,134-154,280-281H,21-41,46-66H2,1-4H3,(H,303,404)(H,304,405)(H,305,406)(H,306,407)(H,307,408)(H,308,409)(H,309,410)(H,310,411)(H,311,412)(H,312,413)(H,313,414)(H,314,415)(H,315,416)(H,316,417)(H,317,418)(H,318,419)(H,319,420)(H,320,421)(H,321,422)(H,322,423)(H2,203,237,291)(H2,204,238,292)(H2,205,239,293)(H2,206,240,294)(H2,207,241,295)(H2,208,242,296)(H2,209,243,297)(H2,210,244,298)(H2,211,220,224)(H2,212,221,225)(H2,213,222,226)(H2,214,223,227)(H,255,282,299)(H,256,283,300)(H,257,284,301)(H,258,285,302)(H3,215,245,250,286)(H3,216,246,251,287)(H3,217,247,252,288)(H3,218,248,253,289)(H3,219,249,254,290)
InChIKey
NEUMEYIPDPQSRG-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6683.6357 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6684.6430 311.5
[M+Na]+ 6706.6249 311.5
[M-H]- 6682.6284 311.5
[M+NH4]+ 6701.6695 311.5
[M+K]+ 6722.5989 311.5
[M+H-H2O]+ 6666.6330 311.5
[M+HCOO]- 6728.6339 311.5
[M+CH3COO]- 6742.6496 311.5
[M+Na-2H]- 6704.6104 311.5
[M]+ 6683.6352 311.5
[M]- 6683.6362 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.