CID 16132015

Pa-aug-ran

Structural Information

Molecular Formula
C196H249N68O123P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O)OP(=O)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OCC8C(CC(O8)N9C=C(C(=O)NC9=O)C)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=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=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=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=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=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C196H248N68O123P20/c1-78-37-249(189(281)237-171(78)266)135-22-87(107(350-135)45-329-388(289)290)369-390(293,294)331-47-108-88(18-131(351-108)245-13-9-126(197)227-185(245)277)371-392(297,298)342-58-119-100(31-144(362-119)259-72-221-152-160(203)211-67-216-165(152)259)382-402(317,318)339-56-117-98(29-142(360-117)256-44-85(8)178(273)244-196(256)288)380-400(313,314)343-59-120-101(32-145(363-120)260-73-222-153-161(204)212-68-217-166(153)260)383-405(323,324)344-60-121-102(33-146(364-121)261-74-223-154-162(205)213-69-218-167(154)261)384-406(325,326)348-64-125-104(35-148(368-125)263-76-225-156-169(263)232-183(207)235-180(156)275)386-404(321,322)341-57-118-97(28-141(361-118)255-43-84(7)177(272)243-195(255)287)379-399(311,312)337-54-115-94(25-138(358-115)252-40-81(4)174(269)240-192(252)284)376-396(305,306)333-49-110-91(21-134(353-110)248-16-12-129(200)230-188(248)280)373-394(301,302)347-63-124-105(36-149(367-124)264-77-226-157-170(264)233-184(208)236-181(157)276)387-407(327,328)345-61-122-99(30-143(365-122)258-71-220-151-159(202)210-66-215-164(151)258)381-401(315,316)334-50-111-89(19-132(354-111)246-14-10-127(198)228-186(246)278)370-391(295,296)335-52-113-95(26-139(356-113)253-41-82(5)175(270)241-193(253)285)377-397(307,308)338-55-116-96(27-140(359-116)254-42-83(6)176(271)242-194(254)286)378-398(309,310)336-53-114-93(24-137(357-114)251-39-80(3)173(268)239-191(251)283)375-395(303,304)332-48-109-90(20-133(352-109)247-15-11-128(199)229-187(247)279)372-393(299,300)346-62-123-103(34-147(366-123)262-75-224-155-168(262)231-182(206)234-179(155)274)385-403(319,320)340-51-112-92(23-136(355-112)250-38-79(2)172(267)238-190(250)282)374-389(291,292)330-46-106-86(265)17-130(349-106)257-70-219-150-158(201)209-65-214-163(150)257/h9-16,37-44,65-77,86-125,130-149,265H,17-36,45-64H2,1-8H3,(H54-,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328)/p+1
InChIKey
DMMQYVWKFHIOSL-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-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]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-(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]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]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-(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-(4-amino-2-oxopyrimidin-1-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

6142.0073 Da
Monoisotopic Mass

-37.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6143.0146 311.5
[M+Na]+ 6164.9965 311.5
[M-H]- 6141.0000 311.5
[M+NH4]+ 6160.0411 311.5
[M+K]+ 6180.9705 311.5
[M+H-H2O]+ 6125.0046 311.5
[M+HCOO]- 6187.0055 311.5
[M+CH3COO]- 6201.0212 311.5
[M+Na-2H]- 6162.9820 311.5
[M]+ 6142.0068 311.5
[M]- 6142.0078 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.