CID 16130768

T c c t g g a g g c t g c a c g a c a c

Structural Information

Molecular Formula
C193H245N77O120P20
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=CC(=NC6=O)N)OP(=O)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OCC9C(CC(O9)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=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=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=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=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=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)O
InChI
InChI=1S/C193H245N77O120P20/c1-75-38-258(191(288)248-169(75)272)132-25-85(99(359-132)42-332-391(291,292)293)378-399(308,309)335-44-101-79(19-126(354-101)252-12-5-119(195)230-185(252)282)372-393(296,297)334-43-100-80(20-127(353-100)253-13-6-120(196)231-186(253)283)373-394(298,299)340-49-106-87(27-134(360-106)260-40-77(3)171(274)250-193(260)290)380-401(312,313)348-57-114-95(35-142(368-114)268-72-226-152-166(268)239-181(208)245-175(152)278)389-409(328,329)351-60-117-96(36-143(371-117)269-73-227-153-167(269)240-182(209)246-176(153)279)388-408(326,327)345-54-111-91(31-138(365-111)264-68-222-148-158(204)214-64-218-162(148)264)384-406(322,323)349-58-115-97(37-144(369-115)270-74-228-154-168(270)241-183(210)247-177(154)280)390-410(330,331)350-59-116-93(33-140(370-116)266-70-224-150-164(266)237-179(206)243-173(150)276)386-405(320,321)338-47-104-81(21-128(357-104)254-14-7-121(197)232-187(254)284)374-395(300,301)341-50-107-86(26-133(361-107)259-39-76(2)170(273)249-192(259)289)379-400(310,311)347-56-113-92(32-139(367-113)265-69-223-149-163(265)236-178(205)242-172(149)275)385-404(318,319)339-48-105-83(23-130(358-105)256-16-9-123(199)234-189(256)286)376-397(304,305)343-52-109-89(29-136(363-109)262-66-220-146-156(202)212-62-216-160(146)262)382-402(314,315)337-46-103-84(24-131(356-103)257-17-10-124(200)235-190(257)287)377-398(306,307)346-55-112-94(34-141(366-112)267-71-225-151-165(267)238-180(207)244-174(151)277)387-407(324,325)344-53-110-90(30-137(364-110)263-67-221-147-157(203)213-63-217-161(147)263)383-403(316,317)336-45-102-82(22-129(355-102)255-15-8-122(198)233-188(255)285)375-396(302,303)342-51-108-88(28-135(362-108)261-65-219-145-155(201)211-61-215-159(145)261)381-392(294,295)333-41-98-78(271)18-125(352-98)251-11-4-118(194)229-184(251)281/h4-17,38-40,61-74,78-117,125-144,271H,18-37,41-60H2,1-3H3,(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)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H2,194,229,281)(H2,195,230,282)(H2,196,231,283)(H2,197,232,284)(H2,198,233,285)(H2,199,234,286)(H2,200,235,287)(H2,201,211,215)(H2,202,212,216)(H2,203,213,217)(H2,204,214,218)(H,248,272,288)(H,249,273,289)(H,250,274,290)(H2,291,292,293)(H3,205,236,242,275)(H3,206,237,243,276)(H3,207,238,244,277)(H3,208,239,245,278)(H3,209,240,246,279)(H3,210,241,247,280)
InChIKey
DXUNETBVHMHZSQ-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-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]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]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]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-(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]oxolan-3-yl] [3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6180.019 Da
Monoisotopic Mass

-42.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6181.0263 311.5
[M+Na]+ 6203.0082 311.5
[M-H]- 6179.0117 311.5
[M+NH4]+ 6198.0528 311.5
[M+K]+ 6218.9822 311.5
[M+H-H2O]+ 6163.0163 311.5
[M+HCOO]- 6225.0172 311.5
[M+CH3COO]- 6239.0329 311.5
[M+Na-2H]- 6200.9937 311.5
[M]+ 6180.0185 311.5
[M]- 6180.0195 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

literature stripe

Patent stripe

No patent data available for this compound.