CID 16197338

Gcgtactcaccagtcgccgc

Structural Information

Molecular Formula
C191H244N73O118P19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8CO)N9C=NC1=C9N=C(NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)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=NC2=C(N=CN=C21)N)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=NC2=C1N=C(NC2=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=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C191H244N73O118P19/c1-76-42-254(189(284)242-167(76)267)137-32-89(109(354-137)55-334-387(295,296)367-84-27-132(249-17-8-123(196)227-184(249)279)352-107(84)53-332-397(315,316)378-93-36-141(258-69-216-149-157(202)210-66-213-160(149)258)359-114(93)60-339-395(311,312)375-91-34-139(256-44-78(3)169(269)244-191(256)286)356-111(91)57-336-399(319,320)381-97-40-146(263-74-221-154-165(263)235-178(207)240-173(154)273)362-117(97)63-341-391(303,304)368-81-24-129(246-14-5-120(193)224-181(246)276)346-101(81)47-326-384(289,290)364-80-23-143(344-99(80)45-265)260-71-218-151-162(260)232-175(204)237-170(151)270)373-393(307,308)329-50-104-87(30-135(349-104)252-20-11-126(199)230-187(252)282)370-389(299,300)337-58-112-92(35-140(357-112)257-68-215-148-156(201)209-65-212-159(148)257)377-396(313,314)331-52-106-82(25-130(351-106)247-15-6-121(194)225-182(247)277)365-385(291,292)327-48-102-85(28-133(347-102)250-18-9-124(197)228-185(250)280)369-388(297,298)338-59-113-94(37-142(358-113)259-70-217-150-158(203)211-67-214-161(150)259)379-401(323,324)343-64-118-98(41-147(363-118)264-75-222-155-166(264)236-179(208)241-174(155)274)382-400(321,322)335-56-110-90(33-138(355-110)255-43-77(2)168(268)243-190(255)285)374-394(309,310)330-51-105-88(31-136(350-105)253-21-12-127(200)231-188(253)283)372-392(305,306)342-62-116-96(39-145(361-116)262-73-220-153-164(262)234-177(206)239-172(153)272)380-398(317,318)333-54-108-83(26-131(353-108)248-16-7-122(195)226-183(248)278)366-386(293,294)328-49-103-86(29-134(348-103)251-19-10-125(198)229-186(251)281)371-390(301,302)340-61-115-95(38-144(360-115)261-72-219-152-163(261)233-176(205)238-171(152)271)376-383(287,288)325-46-100-79(266)22-128(345-100)245-13-4-119(192)223-180(245)275/h4-21,42-44,65-75,79-118,128-147,265-266H,22-41,45-64H2,1-3H3,(H,287,288)(H,289,290)(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)(H2,192,223,275)(H2,193,224,276)(H2,194,225,277)(H2,195,226,278)(H2,196,227,279)(H2,197,228,280)(H2,198,229,281)(H2,199,230,282)(H2,200,231,283)(H2,201,209,212)(H2,202,210,213)(H2,203,211,214)(H,242,267,284)(H,243,268,285)(H,244,269,286)(H3,204,232,237,270)(H3,205,233,238,271)(H3,206,234,239,272)(H3,207,235,240,273)(H3,208,236,241,274)
InChIKey
WRGLILDZSCDJHF-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[[2-[[[2-[[[2-[[[2-[[[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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-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-(6-aminopurin-9-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]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-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-(6-aminopurin-9-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]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]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6036.035 Da
Monoisotopic Mass

-42.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6037.0423 311.5
[M+Na]+ 6059.0242 311.5
[M-H]- 6035.0277 311.5
[M+NH4]+ 6054.0688 311.5
[M+K]+ 6074.9982 311.5
[M+H-H2O]+ 6019.0323 311.5
[M+HCOO]- 6081.0332 311.5
[M+CH3COO]- 6095.0489 311.5
[M+Na-2H]- 6057.0097 311.5
[M]+ 6036.0345 311.5
[M]- 6036.0355 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.