CID 16197356

Ttg cca ccc atc tta tag ca

Structural Information

Molecular Formula
C193H248N68O122P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=CC(=NC9=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=CC(=NC1=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=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)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=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=C1N=C(NC2=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)O
InChI
InChI=1S/C193H248N68O122P20/c1-79-41-249(188(278)236-171(79)263)140-29-93(106(353-140)48-325-384(284,285)286)372-392(301,302)335-57-115-96(32-143(355-115)252-44-82(4)174(266)239-191(252)281)377-397(311,312)343-65-123-103(39-150(363-123)260-77-223-157-169(260)232-179(206)234-177(157)269)382-400(317,318)333-55-113-89(25-136(352-113)245-17-10-128(197)228-184(245)274)368-388(293,294)329-52-110-91(27-138(349-110)247-19-12-130(199)230-186(247)276)370-390(297,298)339-61-119-99(35-146(359-119)256-73-219-153-160(202)209-68-214-165(153)256)378-398(313,314)331-54-112-88(24-135(351-112)244-16-9-127(196)227-183(244)273)367-387(291,292)327-50-108-87(23-134(347-108)243-15-8-126(195)226-182(243)272)366-386(289,290)328-51-109-92(28-139(348-109)248-20-13-131(200)231-187(248)277)371-391(299,300)340-62-120-100(36-147(360-120)257-74-220-154-161(203)210-69-215-166(154)257)379-401(319,320)337-59-117-94(30-141(357-117)250-42-80(2)172(264)237-189(250)279)373-393(303,304)330-53-111-90(26-137(350-111)246-18-11-129(198)229-185(246)275)369-389(295,296)334-56-114-95(31-142(354-114)251-43-81(3)173(265)238-190(251)280)374-394(305,306)336-58-116-97(33-144(356-116)253-45-83(5)175(267)240-192(253)282)375-395(307,308)341-63-121-101(37-148(361-121)258-75-221-155-162(204)211-70-216-167(155)258)380-402(321,322)338-60-118-98(34-145(358-118)254-46-84(6)176(268)241-193(254)283)376-396(309,310)342-64-122-102(38-149(362-122)259-76-222-156-163(205)212-71-217-168(156)259)381-403(323,324)344-66-124-104(40-151(364-124)261-78-224-158-170(261)233-180(207)235-178(158)270)383-399(315,316)332-49-107-86(22-133(346-107)242-14-7-125(194)225-181(242)271)365-385(287,288)326-47-105-85(262)21-132(345-105)255-72-218-152-159(201)208-67-213-164(152)255/h7-20,41-46,67-78,85-124,132-151,262H,21-40,47-66H2,1-6H3,(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)(H2,194,225,271)(H2,195,226,272)(H2,196,227,273)(H2,197,228,274)(H2,198,229,275)(H2,199,230,276)(H2,200,231,277)(H2,201,208,213)(H2,202,209,214)(H2,203,210,215)(H2,204,211,216)(H2,205,212,217)(H,236,263,278)(H,237,264,279)(H,238,265,280)(H,239,266,281)(H,240,267,282)(H,241,268,283)(H2,284,285,286)(H3,206,232,234,269)(H3,207,233,235,270)
InChIKey
UNRURYXMKLYIPY-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6089.0044 Da
Monoisotopic Mass

-39.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6090.0117 311.5
[M+Na]+ 6111.9936 311.5
[M-H]- 6087.9971 311.5
[M+NH4]+ 6107.0382 311.5
[M+K]+ 6127.9676 311.5
[M+H-H2O]+ 6072.0017 311.5
[M+HCOO]- 6134.0026 311.5
[M+CH3COO]- 6148.0183 311.5
[M+Na-2H]- 6109.9791 311.5
[M]+ 6089.0039 311.5
[M]- 6089.0049 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.