CID 16197452

Tggcgtactcaccagtcgccgc

Structural Information

Molecular Formula
C211H270N80O134P22
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)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=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=CC(=NC1=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=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/C211H270N80O134P22/c1-83-45-279(208(312)266-183(83)293)149-32-96(110(392-149)50-361-426(316,317)318)413-436(337,338)380-68-128-108(44-161(402-128)291-82-244-170-182(291)259-198(229)265-192(170)302)425-447(359,360)382-70-130-105(41-158(404-130)288-79-241-167-179(288)256-195(226)262-189(167)299)422-443(351,352)370-58-118-95(31-148(391-118)278-22-13-139(220)253-207(278)311)412-435(335,336)379-67-127-106(42-159(401-127)289-80-242-168-180(289)257-196(227)263-190(168)300)423-444(353,354)373-61-121-99(35-152(395-121)282-48-86(4)186(296)269-211(282)315)416-439(343,344)376-64-124-101(37-154(398-124)284-75-237-163-172(222)231-72-234-175(163)284)419-441(347,348)368-56-116-90(26-143(389-116)273-17-8-134(215)248-202(273)306)407-430(325,326)371-59-119-97(33-150(393-119)280-46-84(2)184(294)267-209(280)313)414-437(339,340)365-53-113-93(29-146(386-113)276-20-11-137(218)251-205(276)309)409-432(329,330)374-62-122-100(36-153(396-122)283-74-236-162-171(221)230-71-233-174(162)283)418-440(345,346)367-55-115-88(24-141(388-115)271-15-6-132(213)246-200(271)304)405-428(321,322)363-51-111-91(27-144(384-111)274-18-9-135(216)249-203(274)307)408-431(327,328)375-63-123-102(38-155(397-123)285-76-238-164-173(223)232-73-235-176(164)285)420-446(357,358)381-69-129-107(43-160(403-129)290-81-243-169-181(290)258-197(228)264-191(169)301)424-445(355,356)372-60-120-98(34-151(394-120)281-47-85(3)185(295)268-210(281)314)415-438(341,342)366-54-114-94(30-147(387-114)277-21-12-138(219)252-206(277)310)411-434(333,334)378-66-126-104(40-157(400-126)287-78-240-166-178(287)255-194(225)261-188(166)298)421-442(349,350)369-57-117-89(25-142(390-117)272-16-7-133(214)247-201(272)305)406-429(323,324)364-52-112-92(28-145(385-112)275-19-10-136(217)250-204(275)308)410-433(331,332)377-65-125-103(39-156(399-125)286-77-239-165-177(286)254-193(224)260-187(165)297)417-427(319,320)362-49-109-87(292)23-140(383-109)270-14-5-131(212)245-199(270)303/h5-22,45-48,71-82,87-130,140-161,292H,23-44,49-70H2,1-4H3,(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H2,212,245,303)(H2,213,246,304)(H2,214,247,305)(H2,215,248,306)(H2,216,249,307)(H2,217,250,308)(H2,218,251,309)(H2,219,252,310)(H2,220,253,311)(H2,221,230,233)(H2,222,231,234)(H2,223,232,235)(H,266,293,312)(H,267,294,313)(H,268,295,314)(H,269,296,315)(H2,316,317,318)(H3,224,254,260,297)(H3,225,255,261,298)(H3,226,256,262,299)(H3,227,257,263,300)(H3,228,258,264,301)(H3,229,259,265,302)
InChIKey
VDACJARMJGPNCC-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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-(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]oxyoxolan-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-(6-aminopurin-9-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-(4-amino-2-oxopyrimidin-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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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

6749.1 Da
Monoisotopic Mass

-47.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6750.1073 311.5
[M+Na]+ 6772.0892 311.5
[M-H]- 6748.0927 311.5
[M+NH4]+ 6767.1338 311.5
[M+K]+ 6788.0632 311.5
[M+H-H2O]+ 6732.0973 311.5
[M+HCOO]- 6794.0982 311.5
[M+CH3COO]- 6808.1139 311.5
[M+Na-2H]- 6770.0747 311.5
[M]+ 6749.0995 311.5
[M]- 6749.1005 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.