CID 16134091

5'-d(gtggtgggtgtggtgggt)-3'

Structural Information

Molecular Formula
C180H223N72O112P17
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(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C180H223N72O112P17/c1-61-25-235(175(273)229-145(61)255)103-7-67(254)86(331-103)32-313-365(279,280)354-74-14-110(242-50-194-122-134(242)206-164(182)218-152(122)262)337-92(74)38-324-376(301,302)363-83-23-119(251-59-203-131-143(251)215-173(191)227-161(131)271)346-101(83)47-328-379(307,308)361-81-21-117(249-57-201-129-141(249)213-171(189)225-159(129)269)341-96(81)42-322-370(289,290)352-72-12-107(239-29-65(5)149(259)233-179(239)277)336-91(72)37-318-374(297,298)357-77-17-113(245-53-197-125-137(245)209-167(185)221-155(125)265)344-99(77)45-326-378(305,306)360-80-20-116(248-56-200-128-140(248)212-170(188)224-158(128)268)340-95(80)41-321-369(287,288)351-71-11-106(238-28-64(4)148(258)232-178(238)276)333-88(71)34-315-372(293,294)355-75-15-111(243-51-195-123-135(243)207-165(183)219-153(123)263)338-93(75)39-320-368(285,286)350-70-10-105(237-27-63(3)147(257)231-177(237)275)334-89(70)35-316-375(299,300)358-78-18-114(246-54-198-126-138(246)210-168(186)222-156(126)266)345-100(78)46-327-381(311,312)364-84-24-120(252-60-204-132-144(252)216-174(192)228-162(132)272)347-102(84)48-329-380(309,310)362-82-22-118(250-58-202-130-142(250)214-172(190)226-160(130)270)342-97(82)43-323-371(291,292)353-73-13-108(240-30-66(6)150(260)234-180(240)278)335-90(73)36-317-373(295,296)356-76-16-112(244-52-196-124-136(244)208-166(184)220-154(124)264)343-98(76)44-325-377(303,304)359-79-19-115(247-55-199-127-139(247)211-169(187)223-157(127)267)339-94(79)40-319-367(283,284)349-69-9-104(236-26-62(2)146(256)230-176(236)274)332-87(69)33-314-366(281,282)348-68-8-109(330-85(68)31-253)241-49-193-121-133(241)205-163(181)217-151(121)261/h25-30,49-60,67-120,253-254H,7-24,31-48H2,1-6H3,(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(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,229,255,273)(H,230,256,274)(H,231,257,275)(H,232,258,276)(H,233,259,277)(H,234,260,278)(H3,181,205,217,261)(H3,182,206,218,262)(H3,183,207,219,263)(H3,184,208,220,264)(H3,185,209,221,265)(H3,186,210,222,266)(H3,187,211,223,267)(H3,188,212,224,268)(H3,189,213,225,269)(H3,190,214,226,270)(H3,191,215,227,271)(H3,192,216,228,272)
InChIKey
LTDSKXKORHIOGT-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5710.9507 Da
Monoisotopic Mass

-38.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5711.9580 311.5
[M+Na]+ 5733.9399 311.5
[M-H]- 5709.9434 311.5
[M+NH4]+ 5728.9845 311.5
[M+K]+ 5749.9139 311.5
[M+H-H2O]+ 5693.9480 311.5
[M+HCOO]- 5755.9489 311.5
[M+CH3COO]- 5769.9646 311.5
[M+Na-2H]- 5731.9254 311.5
[M]+ 5710.9502 311.5
[M]- 5710.9512 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.