CID 49767713

Acccgacttgtggctgca

Structural Information

Molecular Formula
C193H245N74O121P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1CO[P+](=O)O)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)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=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=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=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C193H244N74O121P20/c1-75-39-255(190(286)244-167(75)269)134-27-87(107(358-134)51-338-394(300,301)373-83-23-130(251-15-8-122(197)228-186(251)282)355-104(83)48-335-403(318,319)383-93-33-140(261-68-218-148-157(203)212-65-215-160(148)261)364-113(93)57-344-407(326,327)387-97-37-144(266-73-223-153-165(266)236-181(208)242-175(153)277)365-114(97)58-345-397(306,307)376-85-25-132(253-17-10-124(199)230-188(253)284)353-102(85)46-333-392(296,297)371-81-21-128(249-13-6-120(195)226-184(249)280)352-101(81)45-332-393(298,299)372-82-22-129(250-14-7-121(196)227-185(250)281)354-103(82)47-334-402(316,317)382-92-32-139(260-67-217-147-156(202)211-64-214-159(147)260)363-112(92)55-342-391(294,295)370-80-20-127(351-100(80)43-330-389(290)291)248-12-5-119(194)225-183(248)279)377-398(308,309)340-53-109-89(29-136(360-109)257-41-77(3)169(271)246-192(257)288)379-400(312,313)347-60-116-96(36-143(367-116)265-72-222-152-164(265)235-180(207)241-174(152)276)386-406(324,325)341-54-110-90(30-137(361-110)258-42-78(4)170(272)247-193(258)289)380-401(314,315)348-61-117-98(38-145(368-117)267-74-224-154-166(267)237-182(209)243-176(154)278)388-408(328,329)349-62-118-95(35-142(369-118)264-71-221-151-163(264)234-179(206)240-173(151)275)385-405(322,323)336-49-105-84(24-131(356-105)252-16-9-123(198)229-187(252)283)374-395(302,303)339-52-108-88(28-135(359-108)256-40-76(2)168(270)245-191(256)287)378-399(310,311)346-59-115-94(34-141(366-115)263-70-220-150-162(263)233-178(205)239-172(150)274)384-404(320,321)337-50-106-86(26-133(357-106)254-18-11-125(200)231-189(254)285)375-396(304,305)343-56-111-91(31-138(362-111)259-66-216-146-155(201)210-63-213-158(146)259)381-390(292,293)331-44-99-79(268)19-126(350-99)262-69-219-149-161(262)232-177(204)238-171(149)273/h5-18,39-42,63-74,79-118,126-145,268H,19-38,43-62H2,1-4H3,(H61-,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329)/p+1
InChIKey
RBSRZNXPRRVYBU-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-hydroxyoxolan-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]oxyoxolan-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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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-(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-(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-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6154.0044 Da
Monoisotopic Mass

-41.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6155.0117 311.5
[M+Na]+ 6176.9936 311.5
[M-H]- 6152.9971 311.5
[M+NH4]+ 6172.0382 311.5
[M+K]+ 6192.9676 311.5
[M+H-H2O]+ 6137.0017 311.5
[M+HCOO]- 6199.0026 311.5
[M+CH3COO]- 6213.0183 311.5
[M+Na-2H]- 6174.9791 311.5
[M]+ 6154.0039 311.5
[M]- 6154.0049 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

literature stripe

Patent stripe

No patent data available for this compound.