CID 16131567

5'-dtaggattcgtgctcatggtg-3'

Structural Information

Molecular Formula
C197H248N73O122P19
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)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=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=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=CC(=NC1=O)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=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=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C197H248N73O122P19/c1-74-34-254(191(290)244-167(74)273)128-15-82(101(41-271)354-128)374-394(299,300)336-52-112-92(25-135(365-112)261-64-217-144-154(201)211-61-214-157(144)261)386-408(327,328)351-58-118-100(33-143(371-118)270-73-226-153-166(270)236-187(210)243-180(153)286)392-411(333,334)353-60-120-99(32-142(373-120)269-72-225-152-165(269)235-186(209)242-179(152)285)390-409(329,330)347-54-114-94(27-137(367-114)263-66-219-146-156(203)213-63-216-159(146)263)385-405(321,322)342-49-109-89(22-132(362-109)258-38-78(5)171(277)248-195(258)294)381-400(311,312)341-48-108-88(21-131(361-108)257-37-77(4)170(276)247-194(257)293)380-399(309,310)338-44-104-85(18-127(357-104)253-13-10-123(200)229-190(253)289)377-397(305,306)348-55-115-96(29-139(368-115)266-69-222-149-162(266)232-183(206)239-176(149)282)388-407(325,326)345-51-111-91(24-134(364-111)260-40-80(7)173(279)250-197(260)296)383-401(313,314)349-56-116-95(28-138(369-116)265-68-221-148-161(265)231-182(205)238-175(148)281)387-403(317,318)339-45-105-83(16-125(358-105)251-11-8-121(198)227-188(251)287)375-395(301,302)340-47-107-87(20-130(360-107)256-36-76(3)169(275)246-193(256)292)379-398(307,308)337-43-103-84(17-126(356-103)252-12-9-122(199)228-189(252)288)376-396(303,304)346-53-113-93(26-136(366-113)262-65-218-145-155(202)212-62-215-158(145)262)384-404(319,320)343-50-110-90(23-133(363-110)259-39-79(6)172(278)249-196(259)295)382-402(315,316)350-57-117-98(31-141(370-117)268-71-224-151-164(268)234-185(208)241-178(151)284)391-410(331,332)352-59-119-97(30-140(372-119)267-70-223-150-163(267)233-184(207)240-177(150)283)389-406(323,324)344-46-106-86(19-129(359-106)255-35-75(2)168(274)245-192(255)291)378-393(297,298)335-42-102-81(272)14-124(355-102)264-67-220-147-160(264)230-181(204)237-174(147)280/h8-13,34-40,61-73,81-120,124-143,271-272H,14-33,41-60H2,1-7H3,(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)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H2,198,227,287)(H2,199,228,288)(H2,200,229,289)(H2,201,211,214)(H2,202,212,215)(H2,203,213,216)(H,244,273,290)(H,245,274,291)(H,246,275,292)(H,247,276,293)(H,248,277,294)(H,249,278,295)(H,250,279,296)(H3,204,230,237,280)(H3,205,231,238,281)(H3,206,232,239,282)(H3,207,233,240,283)(H3,208,234,241,284)(H3,209,235,242,285)(H3,210,236,243,286)
InChIKey
JSAZGJNDEORPNZ-UHFFFAOYSA-N
Compound name
[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[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-[[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-(5-methyl-2,4-dioxopyrimidin-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]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-(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]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-(6-aminopurin-9-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]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6176.046 Da
Monoisotopic Mass

-39.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6177.0533 311.5
[M+Na]+ 6199.0352 311.5
[M-H]- 6175.0387 311.5
[M+NH4]+ 6194.0798 311.5
[M+K]+ 6215.0092 311.5
[M+H-H2O]+ 6159.0433 311.5
[M+HCOO]- 6221.0442 311.5
[M+CH3COO]- 6235.0599 311.5
[M+Na-2H]- 6197.0207 311.5
[M]+ 6176.0455 311.5
[M]- 6176.0465 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.