CID 16131568

5'-dcactatgtctctcccgggag-3'

Structural Information

Molecular Formula
C193H246N71O120P19
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(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=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=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=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=C1N=C(NC2=O)N)O
InChI
InChI=1S/C193H246N71O120P19/c1-76-40-252(189(284)240-167(76)267)136-28-89(373-393(305,306)331-49-105-84(23-131(350-105)247-15-8-123(196)225-184(247)279)368-388(295,296)329-47-103-83(22-130(348-103)246-14-7-122(195)224-183(246)278)367-387(293,294)330-48-104-88(27-135(349-104)251-19-12-127(200)229-188(251)283)372-392(303,304)342-61-117-98(37-145(362-117)262-73-220-153-164(262)232-179(206)237-174(153)274)383-402(323,324)345-64-120-100(39-147(365-120)264-75-222-155-166(264)234-181(208)239-176(155)276)384-403(325,326)344-63-119-99(38-146(364-119)263-74-221-154-165(263)233-180(207)238-175(154)275)382-401(321,322)341-59-115-94(33-141(360-115)257-68-215-148-156(201)209-65-212-159(148)257)378-385(289,290)327-46-102-81(266)20-128(347-102)260-71-218-151-162(260)230-177(204)235-172(151)272)109(354-136)53-335-389(297,298)369-85-24-132(248-16-9-124(197)226-185(248)280)351-106(85)50-332-394(307,308)374-90-29-137(253-41-77(2)168(268)241-190(253)285)355-110(90)54-336-390(299,300)370-86-25-133(249-17-10-125(198)227-186(249)281)352-107(86)51-333-395(309,310)375-91-30-138(254-42-78(3)169(269)242-191(254)286)358-113(91)57-339-400(319,320)381-97-36-144(261-72-219-152-163(261)231-178(205)236-173(152)273)363-118(97)62-343-397(313,314)377-93-32-140(256-44-80(5)171(271)244-193(256)288)357-112(93)56-338-399(317,318)380-96-35-143(259-70-217-150-158(203)211-67-214-161(150)259)361-116(96)60-340-396(311,312)376-92-31-139(255-43-79(4)170(270)243-192(255)287)356-111(92)55-337-391(301,302)371-87-26-134(250-18-11-126(199)228-187(250)282)353-108(87)52-334-398(315,316)379-95-34-142(258-69-216-149-157(202)210-66-213-160(149)258)359-114(95)58-328-386(291,292)366-82-21-129(346-101(82)45-265)245-13-6-121(194)223-182(245)277/h6-19,40-44,65-75,81-120,128-147,265-266H,20-39,45-64H2,1-5H3,(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H2,194,223,277)(H2,195,224,278)(H2,196,225,279)(H2,197,226,280)(H2,198,227,281)(H2,199,228,282)(H2,200,229,283)(H2,201,209,212)(H2,202,210,213)(H2,203,211,214)(H,240,267,284)(H,241,268,285)(H,242,269,286)(H,243,270,287)(H,244,271,288)(H3,204,230,235,272)(H3,205,231,236,273)(H3,206,232,237,274)(H3,207,233,238,275)(H3,208,234,239,276)
InChIKey
CEPVULOJTXBQMN-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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]oxyoxolan-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]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]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-(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-(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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6066.0347 Da
Monoisotopic Mass

-40.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6067.0420 311.5
[M+Na]+ 6089.0239 311.5
[M-H]- 6065.0274 311.5
[M+NH4]+ 6084.0685 311.5
[M+K]+ 6104.9979 311.5
[M+H-H2O]+ 6049.0320 311.5
[M+HCOO]- 6111.0329 311.5
[M+CH3COO]- 6125.0486 311.5
[M+Na-2H]- 6087.0094 311.5
[M]+ 6066.0342 311.5
[M]- 6066.0352 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.