CID 16132007

Pb2-aug-ran

Structural Information

Molecular Formula
C199H247N80O116P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)OCC6C(CC(O6)N7C=C(C(=O)NC7=O)C)OP(=O)(O)OCC8C(CC(O8)N9C=NC1=C(N=CN=C19)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=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=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=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=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=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=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=C(N=CN=C21)N)O
InChI
InChI=1S/C199H246N80O116P20/c1-78-29-261(194(291)254-181(78)281)127-11-85(105(358-127)35-337-396(297)298)377-398(301,302)345-43-113-93(18-134(366-113)269-67-236-147-160(203)216-57-226-170(147)269)385-405(315,316)342-40-109-89(14-130(362-109)264-32-81(4)184(284)257-197(264)294)381-402(309,310)347-46-115-94(19-135(368-115)270-68-237-148-161(204)217-58-227-171(148)270)386-406(317,318)341-39-108-88(13-129(361-108)263-31-80(3)183(283)256-196(263)293)380-401(307,308)340-38-107-87(12-128(360-107)262-30-79(2)182(282)255-195(262)292)379-400(305,306)339-37-106-86(10-126(359-106)260-8-7-124(200)247-193(260)290)378-399(303,304)346-45-114-97(22-138(367-114)273-71-240-151-164(207)220-61-230-174(151)273)389-409(323,324)349-48-117-96(21-137(370-117)272-70-239-150-163(206)219-60-229-173(150)272)388-408(321,322)343-41-110-90(15-131(363-110)265-33-82(5)185(285)258-198(265)295)382-403(311,312)348-47-116-95(20-136(369-116)271-69-238-149-162(205)218-59-228-172(149)271)387-407(319,320)344-42-111-91(16-132(364-111)266-34-83(6)186(286)259-199(266)296)383-404(313,314)354-52-121-101(26-142(374-121)277-75-244-155-178(277)248-190(211)251-187(155)287)395-415(335,336)356-54-123-103(28-144(376-123)279-77-246-157-180(279)250-192(213)253-189(157)289)394-414(333,334)353-51-120-99(24-140(373-120)275-73-242-153-166(209)222-63-232-176(153)275)391-411(327,328)350-49-118-98(23-139(371-118)274-72-241-152-165(208)221-62-231-175(152)274)390-410(325,326)351-50-119-100(25-141(372-119)276-74-243-154-167(210)223-64-233-177(154)276)392-412(329,330)355-53-122-102(27-143(375-122)278-76-245-156-179(278)249-191(212)252-188(156)288)393-413(331,332)352-44-112-92(17-133(365-112)268-66-235-146-159(202)215-56-225-169(146)268)384-397(299,300)338-36-104-84(280)9-125(357-104)267-65-234-145-158(201)214-55-224-168(145)267/h7-8,29-34,55-77,84-123,125-144,280H,9-28,35-54H2,1-6H3,(H56-,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,247,248,249,250,251,252,253,254,255,256,257,258,259,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336)/p+1
InChIKey
FFGKHNPFOINXAK-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-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]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-(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-(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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

6232.064 Da
Monoisotopic Mass

-34.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6233.0713 311.5
[M+Na]+ 6255.0532 311.5
[M-H]- 6231.0567 311.5
[M+NH4]+ 6250.0978 311.5
[M+K]+ 6271.0272 311.5
[M+H-H2O]+ 6215.0613 311.5
[M+HCOO]- 6277.0622 311.5
[M+CH3COO]- 6291.0779 311.5
[M+Na-2H]- 6253.0387 311.5
[M]+ 6232.0635 311.5
[M]- 6232.0645 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.