CID 16204561

Ul36anti-a

Structural Information

Molecular Formula
C195H246N75O102P19S19
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(=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=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)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=NC2=C1N=C(NC2=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)O
InChI
InChI=1S/C195H246N75O102P19S19/c1-73-36-256(191(291)246-165(73)273)129-23-85(361-380(303,399)325-51-108-88(26-132(344-108)259-39-76(4)168(276)249-194(259)294)363-382(305,401)329-56-113-92(30-137(349-113)265-67-219-147-159(265)232-180(205)240-172(147)280)367-386(309,405)320-43-100-80(18-124(336-100)251-11-6-118(196)225-186(251)286)355-373(296,392)315-42-99-78(272)16-123(335-99)263-65-217-145-157(263)230-178(203)238-170(145)278)105(341-129)48-322-376(299,395)357-82-20-126(253-13-8-120(198)227-188(253)288)337-101(82)44-317-375(298,394)356-81-19-125(252-12-7-119(197)226-187(252)287)338-102(81)45-319-385(308,404)366-91-29-135(262-64-216-144-154(202)212-62-214-156(144)262)347-111(91)54-327-381(304,400)362-87-25-131(258-38-75(3)167(275)248-193(258)293)343-107(87)50-324-379(302,398)360-86-24-130(257-37-74(2)166(274)247-192(257)292)342-106(86)49-323-377(300,396)358-83-21-127(254-14-9-121(199)228-189(254)289)340-104(83)47-321-387(310,406)368-93-31-138(266-68-220-148-160(266)233-181(206)241-173(148)281)351-115(93)58-331-390(313,409)371-96-34-141(269-71-223-151-163(269)236-184(209)244-176(151)284)353-117(96)60-333-391(314,410)372-97-35-142(270-72-224-152-164(270)237-185(210)245-177(152)285)352-116(97)59-332-389(312,408)370-95-33-140(268-70-222-150-162(268)235-183(208)243-175(150)283)350-114(95)57-330-383(306,402)364-89-27-133(260-40-77(5)169(277)250-195(260)295)345-109(89)52-326-388(311,407)369-94-32-139(267-69-221-149-161(267)234-182(207)242-174(149)282)348-112(94)55-328-378(301,397)359-84-22-128(255-15-10-122(200)229-190(255)290)339-103(84)46-318-384(307,403)365-90-28-134(261-63-215-143-153(201)211-61-213-155(143)261)346-110(90)53-316-374(297,393)354-79-17-136(334-98(79)41-271)264-66-218-146-158(264)231-179(204)239-171(146)279/h6-15,36-40,61-72,78-117,123-142,271-272H,16-35,41-60H2,1-5H3,(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)(H2,196,225,286)(H2,197,226,287)(H2,198,227,288)(H2,199,228,289)(H2,200,229,290)(H2,201,211,213)(H2,202,212,214)(H,246,273,291)(H,247,274,292)(H,248,275,293)(H,249,276,294)(H,250,277,295)(H3,203,230,238,278)(H3,204,231,239,279)(H3,205,232,240,280)(H3,206,233,241,281)(H3,207,234,242,282)(H3,208,235,243,283)(H3,209,236,244,284)(H3,210,237,245,285)
InChIKey
LMHWQUPSWFQZLZ-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)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]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-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]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-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

1
References

0
Patents

6465.6074 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6466.6147 311.5
[M+Na]+ 6488.5966 311.5
[M-H]- 6464.6001 311.5
[M+NH4]+ 6483.6412 311.5
[M+K]+ 6504.5706 311.5
[M+H-H2O]+ 6448.6047 311.5
[M+HCOO]- 6510.6056 311.5
[M+CH3COO]- 6524.6213 311.5
[M+Na-2H]- 6486.5821 311.5
[M]+ 6465.6069 311.5
[M]- 6465.6079 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.