CID 16134107

5'-d(gggigggigggigggt)-3'

Structural Information

Molecular Formula
C169H215N74O101P15
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(OC1CO)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(=O)NCCCN)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(=O)NCCCN)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(=O)NCCCN)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/C169H215N74O101P15/c1-59-27-228(166(265)224-135(59)246)95-11-63(245)80(315-95)32-299-345(269,270)334-68-16-100(233-48-189-112-124(233)201-155(174)213-143(112)254)320-85(68)37-307-353(285,286)342-76-24-108(241-56-197-120-132(241)209-163(182)221-151(120)262)327-92(76)44-311-355(289,290)339-73-21-105(238-53-194-117-129(238)206-160(179)218-148(117)259)321-86(73)38-304-347(273,274)332-66-14-97(230-29-61(140(251)226-168(230)267)137(248)186-9-3-6-171)317-82(66)34-302-351(281,282)336-71-19-103(236-51-192-115-127(236)204-158(177)216-146(115)257)325-90(71)42-309-358(295,296)344-78-26-110(243-58-199-122-134(243)211-165(184)223-153(122)264)329-94(78)46-313-357(293,294)341-75-23-107(240-55-196-119-131(240)208-162(181)220-150(119)261)323-88(75)40-306-349(277,278)333-67-15-98(231-30-62(141(252)227-169(231)268)138(249)187-10-4-7-172)318-83(67)35-303-352(283,284)337-72-20-104(237-52-193-116-128(237)205-159(178)217-147(116)258)326-91(72)43-310-359(297,298)343-77-25-109(242-57-198-121-133(242)210-164(183)222-152(121)263)328-93(77)45-312-356(291,292)340-74-22-106(239-54-195-118-130(239)207-161(180)219-149(118)260)322-87(74)39-305-348(275,276)331-65-13-96(229-28-60(139(250)225-167(229)266)136(247)185-8-2-5-170)316-81(65)33-301-350(279,280)335-70-18-102(235-50-191-114-126(235)203-157(176)215-145(114)256)324-89(70)41-308-354(287,288)338-69-17-101(234-49-190-113-125(234)202-156(175)214-144(113)255)319-84(69)36-300-346(271,272)330-64-12-99(314-79(64)31-244)232-47-188-111-123(232)200-154(173)212-142(111)253/h27-30,47-58,63-110,244-245H,2-26,31-46,170-172H2,1H3,(H,185,247)(H,186,248)(H,187,249)(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,224,246,265)(H,225,250,266)(H,226,251,267)(H,227,252,268)(H3,173,200,212,253)(H3,174,201,213,254)(H3,175,202,214,255)(H3,176,203,215,256)(H3,177,204,216,257)(H3,178,205,217,258)(H3,179,206,218,259)(H3,180,207,219,260)(H3,181,208,220,261)(H3,182,209,221,262)(H3,183,210,222,263)(H3,184,211,223,264)
InChIKey
WNDPDDRCTBCUHD-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-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-[5-(3-aminopropylcarbamoyl)-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-(3-aminopropylcarbamoyl)-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-(3-aminopropylcarbamoyl)-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

5361.0024 Da
Monoisotopic Mass

-44.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5362.0097 311.5
[M+Na]+ 5383.9916 311.5
[M-H]- 5359.9951 311.5
[M+NH4]+ 5379.0362 311.5
[M+K]+ 5399.9656 311.5
[M+H-H2O]+ 5343.9997 311.5
[M+HCOO]- 5406.0006 311.5
[M+CH3COO]- 5420.0163 311.5
[M+Na-2H]- 5381.9771 311.5
[M]+ 5361.0019 311.5
[M]- 5361.0029 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.