CID 16197457

Octyldecylamino-tgaccctcttcccatt

Structural Information

Molecular Formula
C171H237N49O100P16
SMILES
CCCCCCCCCCCCCCCCCCNP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C(N=CN=C87)N)OP(=O)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=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=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=CC(=NC1=O)N)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=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C171H237N49O100P16/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-189-321(242,243)274-62-105-96(47-135(298-105)213-56-83(3)152(223)200-167(213)237)313-330(260,261)289-76-119-103(54-142(305-119)220-81-188-145-150(220)197-158(181)198-157(145)228)320-336(272,273)288-75-118-101(52-140(304-118)218-79-186-143-146(179)182-77-184-148(143)218)318-334(268,269)282-69-112-92(43-131(297-112)208-35-27-123(175)193-162(208)232)309-326(252,253)277-64-107-89(40-128(292-107)205-32-24-120(172)190-159(205)229)306-323(246,247)278-65-108-93(44-132(293-108)209-36-28-124(176)194-163(209)233)310-327(254,255)283-71-114-98(49-137(300-114)215-58-85(5)154(225)202-169(215)239)315-331(262,263)281-68-111-94(45-133(296-111)210-37-29-125(177)195-164(210)234)311-328(256,257)284-72-115-100(51-139(301-115)217-60-87(7)156(227)204-171(217)241)317-333(266,267)285-73-116-99(50-138(302-116)216-59-86(6)155(226)203-170(216)240)316-332(264,265)280-67-110-91(42-130(295-110)207-34-26-122(174)192-161(207)231)308-325(250,251)276-63-106-90(41-129(291-106)206-33-25-121(173)191-160(206)230)307-324(248,249)279-66-109-95(46-134(294-109)211-38-30-126(178)196-165(211)235)312-329(258,259)287-74-117-102(53-141(303-117)219-80-187-144-147(180)183-78-185-149(144)219)319-335(270,271)286-70-113-97(48-136(299-113)214-57-84(4)153(224)201-168(214)238)314-322(244,245)275-61-104-88(221)39-127(290-104)212-55-82(2)151(222)199-166(212)236/h24-30,32-38,55-60,77-81,88-119,127-142,221H,8-23,31,39-54,61-76H2,1-7H3,(H,244,245)(H,246,247)(H,248,249)(H,250,251)(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)(H2,172,190,229)(H2,173,191,230)(H2,174,192,231)(H2,175,193,232)(H2,176,194,233)(H2,177,195,234)(H2,178,196,235)(H2,179,182,184)(H2,180,183,185)(H2,189,242,243)(H,199,222,236)(H,200,223,237)(H,201,224,238)(H,202,225,239)(H,203,226,240)(H,204,227,241)(H3,181,197,198,228)
InChIKey
VZUUZWPOCMWMLJ-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-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]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-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]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]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-octadecylphosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

5072.0767 Da
Monoisotopic Mass

-23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5073.0840 312.4
[M+Na]+ 5095.0659 312.5
[M-H]- 5071.0694 312.5
[M+NH4]+ 5090.1105 312.4
[M+K]+ 5111.0399 312.4
[M+H-H2O]+ 5055.0740 312.3
[M+HCOO]- 5117.0749 312.4
[M+CH3COO]- 5131.0906 312.4
[M+Na-2H]- 5093.0514 312.6
[M]+ 5072.0762 312.5
[M]- 5072.0772 312.5
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.