CID 16204556

Irs1anti-a

Structural Information

Molecular Formula
C194H245N76O102P19S19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)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(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=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(=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=NC2=C1N=C(NC2=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)O)S
InChI
InChI=1S/C194H245N76O102P19S19/c1-72-37-257(191(292)247-163(72)273)129-24-83(106(344-129)51-324-388(311,407)369-92-33-138(267-68-219-148-159(267)234-181(207)243-172(148)282)348-110(92)55-326-378(301,397)357-78-19-124(252-12-6-117(196)224-186(252)287)336-98(78)43-316-374(297,393)354-77-18-123(334-96(77)41-271)251-11-5-116(195)223-185(251)286)360-380(303,399)322-49-104-85(26-131(342-104)259-39-74(3)165(275)249-193(259)294)362-382(305,401)328-56-111-90(31-136(349-111)265-66-217-146-157(265)232-179(205)241-170(146)280)367-385(308,404)320-47-102-82(23-128(340-102)256-16-10-121(200)228-190(256)291)359-379(302,398)327-54-109-89(30-135(347-109)264-65-216-145-156(264)231-178(204)240-169(145)279)366-384(307,403)319-46-101-80(21-126(339-101)254-14-8-119(198)226-188(254)289)356-376(299,395)321-48-103-84(25-130(341-103)258-38-73(2)164(274)248-192(258)293)361-381(304,400)329-58-113-94(35-140(351-113)269-70-221-150-161(269)236-183(209)245-174(150)284)371-390(313,409)333-60-115-95(36-141(353-115)270-71-222-151-162(270)237-184(210)246-175(151)285)372-391(314,410)332-59-114-91(32-137(352-114)266-67-218-147-158(266)233-180(206)242-171(147)281)368-386(309,405)318-45-100-79(20-125(338-100)253-13-7-118(197)225-187(253)288)355-375(298,394)317-44-99-81(22-127(337-99)255-15-9-120(199)227-189(255)290)358-377(300,396)325-52-107-87(28-133(345-107)261-62-213-142-152(201)211-61-212-153(142)261)365-387(310,406)323-50-105-86(27-132(343-105)260-40-75(4)166(276)250-194(260)295)363-383(306,402)330-57-112-93(34-139(350-112)268-69-220-149-160(268)235-182(208)244-173(149)283)370-389(312,408)331-53-108-88(29-134(346-108)263-64-215-144-155(263)230-177(203)239-168(144)278)364-373(296,392)315-42-97-76(272)17-122(335-97)262-63-214-143-154(262)229-176(202)238-167(143)277/h5-16,37-40,61-71,76-115,122-141,271-272H,17-36,41-60H2,1-4H3,(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H,308,404)(H,309,405)(H,310,406)(H,311,407)(H,312,408)(H,313,409)(H,314,410)(H2,195,223,286)(H2,196,224,287)(H2,197,225,288)(H2,198,226,289)(H2,199,227,290)(H2,200,228,291)(H2,201,211,212)(H,247,273,292)(H,248,274,293)(H,249,275,294)(H,250,276,295)(H3,202,229,238,277)(H3,203,230,239,278)(H3,204,231,240,279)(H3,205,232,241,280)(H3,206,233,242,281)(H3,207,234,243,282)(H3,208,235,244,283)(H3,209,236,245,284)(H3,210,237,246,285)
InChIKey
TXGKUYGSGJLCHS-UHFFFAOYSA-N
Compound name
1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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-(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]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-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]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)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

6466.603 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6467.6103 311.5
[M+Na]+ 6489.5922 311.5
[M-H]- 6465.5957 311.5
[M+NH4]+ 6484.6368 311.5
[M+K]+ 6505.5662 311.5
[M+H-H2O]+ 6449.6003 311.5
[M+HCOO]- 6511.6012 311.5
[M+CH3COO]- 6525.6169 311.5
[M+Na-2H]- 6487.5777 311.5
[M]+ 6466.6025 311.5
[M]- 6466.6035 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.