CID 16130321

Formivirsen sodium

Structural Information

Molecular Formula
C204H264N63O116P21S21
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)O)N1C=NC2=C1N=C(NC2=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=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)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(=O)(OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C204H264N63O116P21S21/c1-80-44-253(195(290)237-169(80)269)145-30-97(119(350-145)62-330-389(306,410)368-95-28-143(251-21-15-136(209)225-193(251)288)349-118(95)61-329-403(320,424)382-109-42-157(266-78-219-162-167(266)230-187(214)235-182(162)282)363-131(109)74-342-400(317,421)379-106-39-154(262-53-89(10)178(278)246-204(262)299)358-127(106)70-338-397(314,418)376-103-36-151(259-50-86(7)175(275)243-201(259)296)356-125(103)68-336-398(315,419)377-104-37-152(260-51-87(8)176(276)244-202(260)297)359-128(104)71-339-404(321,425)383-110-43-158(267-79-220-163-168(267)231-188(215)236-183(163)283)361-129(110)72-340-390(307,411)369-96-29-144(252-22-16-137(210)226-194(252)289)348-117(96)60-327-401(318,422)380-107-40-155(360-112(107)55-322-384(300,301)405)264-76-217-160-165(264)228-185(212)233-180(160)280)370-391(308,412)324-57-114-92(25-140(345-114)248-18-12-133(206)222-190(248)285)365-386(303,407)331-63-120-100(33-148(351-120)256-47-83(4)172(272)240-198(256)293)373-394(311,415)334-66-123-98(31-146(354-123)254-45-81(2)170(270)238-196(254)291)371-392(309,413)325-58-115-93(26-141(346-115)249-19-13-134(207)223-191(249)286)366-387(304,408)332-64-121-101(34-149(352-121)257-48-84(5)173(273)241-199(257)294)374-395(312,416)335-67-124-99(32-147(355-124)255-46-82(3)171(271)239-197(255)292)372-393(310,414)326-59-116-94(27-142(347-116)250-20-14-135(208)224-192(250)287)367-388(305,409)333-65-122-102(35-150(353-122)258-49-85(6)174(274)242-200(258)295)375-396(313,417)337-69-126-105(38-153(357-126)261-52-88(9)177(277)245-203(261)298)378-399(316,420)341-73-130-108(41-156(362-130)265-77-218-161-166(265)229-186(213)234-181(161)281)381-402(319,423)328-56-113-91(24-139(344-113)247-17-11-132(205)221-189(247)284)364-385(302,406)323-54-111-90(268)23-138(343-111)263-75-216-159-164(263)227-184(211)232-179(159)279/h11-22,44-53,75-79,90-131,138-158,268H,23-43,54-74H2,1-10H3,(H,302,406)(H,303,407)(H,304,408)(H,305,409)(H,306,410)(H,307,411)(H,308,412)(H,309,413)(H,310,414)(H,311,415)(H,312,416)(H,313,417)(H,314,418)(H,315,419)(H,316,420)(H,317,421)(H,318,422)(H,319,423)(H,320,424)(H,321,425)(H2,205,221,284)(H2,206,222,285)(H2,207,223,286)(H2,208,224,287)(H2,209,225,288)(H2,210,226,289)(H,237,269,290)(H,238,270,291)(H,239,271,292)(H,240,272,293)(H,241,273,294)(H,242,274,295)(H,243,275,296)(H,244,276,297)(H,245,277,298)(H,246,278,299)(H2,300,301,405)(H3,211,227,232,279)(H3,212,228,233,280)(H3,213,229,234,281)(H3,214,230,235,282)(H3,215,231,236,283)
InChIKey
DQRZDIMTJNNJHB-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)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-(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]-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]-4-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-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-(5-methyl-2,4-dioxopyrimidin-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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

945
Patents

6773.532 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6774.5393 311.5
[M+Na]+ 6796.5212 311.5
[M-H]- 6772.5247 311.5
[M+NH4]+ 6791.5658 311.5
[M+K]+ 6812.4952 311.5
[M+H-H2O]+ 6756.5293 311.5
[M+HCOO]- 6818.5302 311.5
[M+CH3COO]- 6832.5459 311.5
[M+Na-2H]- 6794.5067 311.5
[M]+ 6773.5315 311.5
[M]- 6773.5325 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.