CID 16130806

G-g-g-g-t-g-g-g-t-g-g-g-t-g-g-g-t

Structural Information

Molecular Formula
C170H210N73O107P17
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)O)N1C=NC2=C1N=C(NC2=O)N)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=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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H210N73O107P17/c1-56-22-227(167(262)223-137(56)245)94-5-60(244)77(318-94)26-302-352(269,270)339-65-10-99(232-44-185-112-125(232)198-155(172)211-142(112)250)323-82(65)31-310-360(285,286)347-73-18-107(240-52-193-120-133(240)206-163(180)219-150(120)258)331-90(73)39-314-361(287,288)343-69-14-103(236-48-189-116-129(236)202-159(176)215-146(116)254)324-83(69)32-306-353(271,272)335-61-6-95(228-23-57(2)138(246)224-168(228)263)319-79(61)28-303-357(279,280)340-66-11-100(233-45-186-113-126(233)199-156(173)212-143(113)251)328-87(66)36-311-365(295,296)348-74-19-108(241-53-194-121-134(241)207-164(181)220-151(121)259)332-91(74)40-315-362(289,290)344-70-15-104(237-49-190-117-130(237)203-160(177)216-147(117)255)325-84(70)33-307-354(273,274)336-62-7-96(229-24-58(3)139(247)225-169(229)264)320-80(62)29-304-358(281,282)341-67-12-101(234-46-187-114-127(234)200-157(174)213-144(114)252)329-88(67)37-312-366(297,298)349-75-20-109(242-54-195-122-135(242)208-165(182)221-152(122)260)333-92(75)41-316-363(291,292)345-71-16-105(238-50-191-118-131(238)204-161(178)217-148(118)256)326-85(71)34-308-355(275,276)337-63-8-97(230-25-59(4)140(248)226-170(230)265)321-81(63)30-305-359(283,284)342-68-13-102(235-47-188-115-128(235)201-158(175)214-145(115)253)330-89(68)38-313-367(299,300)350-76-21-110(243-55-196-123-136(243)209-166(183)222-153(123)261)334-93(76)42-317-364(293,294)346-72-17-106(239-51-192-119-132(239)205-162(179)218-149(119)257)327-86(72)35-309-356(277,278)338-64-9-98(322-78(64)27-301-351(266,267)268)231-43-184-111-124(231)197-154(171)210-141(111)249/h22-25,43-55,60-110,244H,5-21,26-42H2,1-4H3,(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(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,223,245,262)(H,224,246,263)(H,225,247,264)(H,226,248,265)(H2,266,267,268)(H3,171,197,210,249)(H3,172,198,211,250)(H3,173,199,212,251)(H3,174,200,213,252)(H3,175,201,214,253)(H3,176,202,215,254)(H3,177,203,216,255)(H3,178,204,217,256)(H3,179,205,218,257)(H3,180,206,219,258)(H3,181,207,220,259)(H3,182,208,221,260)(H3,183,209,222,261)
InChIKey
UTNRWDIRBIFDNS-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-[[[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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)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]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]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

5511.8774 Da
Monoisotopic Mass

-38.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5512.8847 311.5
[M+Na]+ 5534.8666 311.5
[M-H]- 5510.8701 311.5
[M+NH4]+ 5529.9112 311.5
[M+K]+ 5550.8406 311.5
[M+H-H2O]+ 5494.8747 311.5
[M+HCOO]- 5556.8756 311.5
[M+CH3COO]- 5570.8913 311.5
[M+Na-2H]- 5532.8521 311.5
[M]+ 5511.8769 311.5
[M]- 5511.8779 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.