CID 49767714

Aggccaggtccacgcgg

Structural Information

Molecular Formula
C183H230N78O111P19
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(OC1COP(=O)(O)OC1CC(OC1CO[P+](=O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)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=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=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=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C183H229N78O111P19/c1-70-35-250(183(278)242-161(70)263)123-23-79(362-382(297,298)321-40-94-73(17-117(340-94)244-10-3-110(185)222-177(244)272)356-376(285,286)319-38-92-75(19-119(338-92)246-12-5-112(187)224-179(246)274)358-378(289,290)327-46-100-81(26-126(346-100)253-61-212-137-148(193)204-57-208-152(137)253)364-383(299,300)322-41-95-77(21-121(341-95)248-14-7-114(189)226-181(248)276)360-380(293,294)329-49-103-84(29-129(349-103)256-64-215-140-155(256)229-170(196)236-163(140)265)367-384(301,302)324-43-97-78(22-122(343-97)249-15-8-115(190)227-182(249)277)361-381(295,296)330-50-104-87(32-132(350-104)259-67-218-143-158(259)232-173(199)239-166(143)268)370-389(311,312)333-48-102-83(28-128(348-102)255-63-214-139-154(255)228-169(195)235-162(139)264)363-374(281,282)318-37-90-71(262)16-116(336-90)243-9-2-109(184)221-176(243)271)98(344-123)44-325-386(305,306)369-86-31-131(258-66-217-142-157(258)231-172(198)238-165(142)267)354-108(86)54-335-391(315,316)372-89-34-134(261-69-220-145-160(261)234-175(201)241-168(145)270)352-106(89)52-332-388(309,310)366-82-27-127(254-62-213-138-149(194)205-58-209-153(138)254)347-101(82)47-328-379(291,292)359-76-20-120(247-13-6-113(188)225-180(247)275)339-93(76)39-320-377(287,288)357-74-18-118(245-11-4-111(186)223-178(245)273)342-96(74)42-323-385(303,304)368-85-30-130(257-65-216-141-156(257)230-171(197)237-164(141)266)353-107(85)53-334-390(313,314)371-88-33-133(260-68-219-144-159(260)233-174(200)240-167(144)269)351-105(88)51-331-387(307,308)365-80-25-125(252-60-211-136-147(192)203-56-207-151(136)252)345-99(80)45-326-375(283,284)355-72-24-124(337-91(72)36-317-373(279)280)251-59-210-135-146(191)202-55-206-150(135)251/h2-15,35,55-69,71-108,116-134,262H,16-34,36-54H2,1H3,(H62-,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316)/p+1
InChIKey
RNWFJJHZKYDQAW-UHFFFAOYSA-O
Compound name
[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-(2-amino-6-oxo-1H-purin-9-yl)-3-[[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-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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]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-(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]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]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-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5883.9766 Da
Monoisotopic Mass

-40.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5884.9839 311.5
[M+Na]+ 5906.9658 311.5
[M-H]- 5882.9693 311.5
[M+NH4]+ 5902.0104 311.5
[M+K]+ 5922.9398 311.5
[M+H-H2O]+ 5866.9739 311.5
[M+HCOO]- 5928.9748 311.5
[M+CH3COO]- 5942.9905 311.5
[M+Na-2H]- 5904.9513 311.5
[M]+ 5883.9761 311.5
[M]- 5883.9771 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.