CID 16130186

5'- ampampt tct gmpaa aat gga tampa mpa

Structural Information

Molecular Formula
C194H244N78O102P18
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C)OC3CC(OC3COP(=O)(C)OC4CC(OC4CO)N5C=NC6=C(N=CN=C65)N)N7C=NC8=C(N=CN=C87)N)OP(=O)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C194H244N78O102P18/c1-79-32-255(190(284)249-178(79)275)125-20-91(107(341-125)41-323-378(9,292)359-87-16-132(263-69-232-145-158(199)212-59-222-168(145)263)346-105(87)39-321-376(7,290)357-85-14-130(338-103(85)37-273)261-67-230-143-156(197)210-57-220-166(143)261)363-383(300,301)329-47-113-94(23-128(343-113)258-35-82(4)181(278)252-193(258)287)366-384(302,303)327-45-111-90(19-124(340-111)254-12-11-122(195)242-189(254)283)362-382(298,299)328-46-112-92(21-126(342-112)256-33-80(2)179(276)250-191(256)285)365-381(296,297)326-44-110-89(18-139(350-110)270-76-239-152-175(270)243-186(206)246-183(152)280)361-379(10,293)324-42-108-96(25-134(348-108)265-71-234-147-160(201)214-61-224-170(147)265)368-386(306,307)332-50-116-99(28-137(351-116)268-74-237-150-163(204)217-64-227-173(150)268)371-389(312,313)334-52-118-100(29-138(353-118)269-75-238-151-164(205)218-65-228-174(151)269)372-390(314,315)333-51-117-97(26-135(352-117)266-72-235-148-161(202)215-62-225-171(148)266)369-388(310,311)331-49-115-95(24-129(345-115)259-36-83(5)182(279)253-194(259)288)367-385(304,305)336-54-120-101(30-140(355-120)271-77-240-153-176(271)244-187(207)247-184(153)281)374-392(318,319)337-55-121-102(31-141(356-121)272-78-241-154-177(272)245-188(208)248-185(154)282)373-391(316,317)335-53-119-98(27-136(354-119)267-73-236-149-162(203)216-63-226-172(149)267)370-387(308,309)330-48-114-93(22-127(344-114)257-34-81(3)180(277)251-192(257)286)364-380(294,295)325-43-109-88(17-133(349-109)264-70-233-146-159(200)213-60-223-169(146)264)360-377(8,291)322-40-106-86(15-131(347-106)262-68-231-144-157(198)211-58-221-167(144)262)358-375(6,289)320-38-104-84(274)13-123(339-104)260-66-229-142-155(196)209-56-219-165(142)260/h11-12,32-36,56-78,84-121,123-141,273-274H,13-31,37-55H2,1-10H3,(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H2,195,242,283)(H2,196,209,219)(H2,197,210,220)(H2,198,211,221)(H2,199,212,222)(H2,200,213,223)(H2,201,214,224)(H2,202,215,225)(H2,203,216,226)(H2,204,217,227)(H2,205,218,228)(H,249,275,284)(H,250,276,285)(H,251,277,286)(H,252,278,287)(H,253,279,288)(H3,206,243,246,280)(H3,207,244,247,281)(H3,208,245,248,282)
InChIKey
LLEUDARYTJLUNY-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5855.158 Da
Monoisotopic Mass

-30.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5856.1653 311.5
[M+Na]+ 5878.1472 311.5
[M-H]- 5854.1507 311.5
[M+NH4]+ 5873.1918 311.5
[M+K]+ 5894.1212 311.5
[M+H-H2O]+ 5838.1553 311.5
[M+HCOO]- 5900.1562 311.5
[M+CH3COO]- 5914.1719 311.5
[M+Na-2H]- 5876.1327 311.5
[M]+ 5855.1575 311.5
[M]- 5855.1585 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.