CID 16197345

Tct gct gtc cct gta ata aa

Structural Information

Molecular Formula
C195H249N69O123P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=O)N)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)(O)OCC1C(CC(O1)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=CC(=NC1=O)N)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)(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)(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)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C195H249N69O123P20/c1-78-38-250(189(281)238-171(78)266)136-24-91(106(355-136)46-329-388(288,289)290)374-395(303,304)333-49-109-89(22-134(352-109)248-16-11-128(199)230-187(248)279)372-393(299,300)337-53-113-93(26-138(357-113)252-40-80(3)173(268)240-191(252)283)378-399(311,312)346-62-122-102(35-147(366-122)262-75-224-155-168(262)232-181(206)235-178(155)273)385-402(317,318)335-51-111-90(23-135(354-111)249-17-12-129(200)231-188(249)280)373-394(301,302)338-54-114-95(28-140(358-114)254-42-82(5)175(270)242-193(254)285)380-401(315,316)347-63-123-103(36-148(367-123)263-76-225-156-169(263)233-182(207)236-179(156)274)386-404(321,322)340-56-116-92(25-137(360-116)251-39-79(2)172(267)239-190(251)282)375-396(305,306)334-50-110-87(20-132(353-110)246-14-9-126(197)228-185(246)277)370-391(295,296)331-47-107-86(19-131(350-107)245-13-8-125(196)227-184(245)276)369-390(293,294)332-48-108-88(21-133(351-108)247-15-10-127(198)229-186(247)278)371-392(297,298)336-52-112-94(27-139(356-112)253-41-81(4)174(269)241-192(253)284)379-400(313,314)348-64-124-104(37-149(368-124)264-77-226-157-170(264)234-183(208)237-180(157)275)387-405(323,324)341-57-117-97(30-142(361-117)256-44-84(7)177(272)244-195(256)287)377-398(309,310)343-60-120-101(34-146(364-120)261-74-223-154-162(205)213-69-218-167(154)261)384-407(327,328)345-61-121-99(32-144(365-121)259-72-221-152-160(203)211-67-216-165(152)259)382-403(319,320)339-55-115-96(29-141(359-115)255-43-83(6)176(271)243-194(255)286)376-397(307,308)342-59-119-100(33-145(363-119)260-73-222-153-161(204)212-68-217-166(153)260)383-406(325,326)344-58-118-98(31-143(362-118)258-71-220-151-159(202)210-66-215-164(151)258)381-389(291,292)330-45-105-85(265)18-130(349-105)257-70-219-150-158(201)209-65-214-163(150)257/h8-17,38-44,65-77,85-124,130-149,265H,18-37,45-64H2,1-7H3,(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H2,196,227,276)(H2,197,228,277)(H2,198,229,278)(H2,199,230,279)(H2,200,231,280)(H2,201,209,214)(H2,202,210,215)(H2,203,211,216)(H2,204,212,217)(H2,205,213,218)(H,238,266,281)(H,239,267,282)(H,240,268,283)(H,241,269,284)(H,242,270,285)(H,243,271,286)(H,244,272,287)(H2,288,289,290)(H3,206,232,235,273)(H3,207,233,236,274)(H3,208,234,237,275)
InChIKey
DENXWFJPTIOCNN-UHFFFAOYSA-N
Compound name
[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-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]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-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-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]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-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] [3-[[5-(6-aminopurin-9-yl)-3-[[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-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6144.0103 Da
Monoisotopic Mass

-38.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6145.0176 311.5
[M+Na]+ 6166.9995 311.5
[M-H]- 6143.0030 311.5
[M+NH4]+ 6162.0441 311.5
[M+K]+ 6182.9735 311.5
[M+H-H2O]+ 6127.0076 311.5
[M+HCOO]- 6189.0085 311.5
[M+CH3COO]- 6203.0242 311.5
[M+Na-2H]- 6164.9850 311.5
[M]+ 6144.0098 311.5
[M]- 6144.0108 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.