CID 16197644

Dmtr-tgggaggagggtctg-3'

Structural Information

Molecular Formula
C170H203N64O94P15
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)OC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)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=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)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=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H203N64O94P15/c1-67-36-221(167(249)217-145(67)236)108-23-77(315-329(252,253)284-39-90-75(235)21-106(299-90)226-58-189-123-136(226)199-157(174)208-148(123)239)92(301-108)41-286-330(254,255)314-76-22-107(220-20-19-105(171)198-166(220)248)300-91(76)40-285-331(256,257)316-78-24-109(222-37-68(2)146(237)218-168(222)250)302-93(78)42-287-333(260,261)320-82-28-113(227-59-190-124-137(227)200-158(175)209-149(124)240)309-99(82)48-293-339(272,273)326-88-34-119(233-65-196-130-143(233)206-164(181)215-155(130)246)313-103(88)52-297-341(276,277)325-87-33-118(232-64-195-129-142(232)205-163(180)214-154(129)245)308-98(87)47-292-335(264,265)319-81-27-112(225-57-188-122-133(173)184-55-186-135(122)225)304-94(81)43-288-336(266,267)321-84-30-115(229-61-192-126-139(229)202-160(177)211-151(126)242)310-100(84)49-294-340(274,275)324-86-32-117(231-63-194-128-141(231)204-162(179)213-153(128)244)307-97(86)46-291-334(262,263)318-80-26-111(224-56-187-121-132(172)183-54-185-134(121)224)305-95(80)44-289-337(268,269)322-85-31-116(230-62-193-127-140(230)203-161(178)212-152(127)243)311-101(85)50-295-342(278,279)327-89-35-120(234-66-197-131-144(234)207-165(182)216-156(131)247)312-102(89)51-296-338(270,271)323-83-29-114(228-60-191-125-138(228)201-159(176)210-150(125)241)306-96(83)45-290-332(258,259)317-79-25-110(223-38-69(3)147(238)219-169(223)251)303-104(79)53-298-343(280,281)328-170(70-9-7-6-8-10-70,71-11-15-73(282-4)16-12-71)72-13-17-74(283-5)18-14-72/h6-20,36-38,54-66,75-104,106-120,235H,21-35,39-53H2,1-5H3,(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H2,171,198,248)(H2,172,183,185)(H2,173,184,186)(H,217,236,249)(H,218,237,250)(H,219,238,251)(H3,174,199,208,239)(H3,175,200,209,240)(H3,176,201,210,241)(H3,177,202,211,242)(H3,178,203,212,243)(H3,179,204,213,244)(H3,180,205,214,245)(H3,181,206,215,246)(H3,182,207,216,247)
InChIKey
HSOWAUSYCVBVEF-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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[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]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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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]methoxy-hydroxyphosphoryl]oxyoxolan-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]methyl [bis(4-methoxyphenyl)-phenylmethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5108.9136 Da
Monoisotopic Mass

-27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5109.9209 311.5
[M+Na]+ 5131.9028 311.5
[M-H]- 5107.9063 311.5
[M+NH4]+ 5126.9474 311.5
[M+K]+ 5147.8768 311.5
[M+H-H2O]+ 5091.9109 311.5
[M+HCOO]- 5153.9118 311.5
[M+CH3COO]- 5167.9275 311.5
[M+Na-2H]- 5129.8883 311.5
[M]+ 5108.9131 311.5
[M]- 5108.9141 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.