CID 16186144

Ls-odns-rev-sa

Structural Information

Molecular Formula
C232H318N76O105P20S20
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=S)(O)OCC1C(CC(O1)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(OCC4C(CC(O4)N5C=NC6=C5N=C(NC6=O)N)OP(=S)(O)OCC7C(CC(O7)N8C=NC9=C(N=CN=C98)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C232H318N76O105P20S20/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-352-71-114(353-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)72-354-414(332,434)355-74-136-129(59-172(389-136)303-102-260-183-198(303)270-218(241)277-211(183)317)408-430(348,450)373-91-153-133(63-176(393-153)307-106-264-187-202(307)274-222(245)281-215(187)321)412-432(350,452)369-87-149-128(58-171(388-149)301-100-258-181-192(239)250-96-254-196(181)301)407-429(347,449)371-89-151-132(62-175(391-151)306-105-263-186-201(306)273-221(244)280-214(186)320)411-431(349,451)368-86-148-125(55-168(387-148)298-97-255-178-189(236)247-93-251-193(178)298)404-426(344,446)365-83-145-124(54-167(384-145)297-70-113(8)209(315)288-232(297)331)403-423(341,443)370-88-150-130(60-173(390-150)304-103-261-184-199(304)271-219(242)278-212(184)318)409-424(342,444)358-76-138-116(46-159(377-138)289-40-37-155(233)266-224(289)323)395-416(334,436)357-75-137-117(47-160(376-137)290-41-38-156(234)267-225(290)324)396-417(335,437)361-80-142-123(53-166(381-142)296-69-112(7)208(314)287-231(296)330)402-422(340,442)366-84-146-126(56-169(385-146)299-98-256-179-190(237)248-94-252-194(179)299)405-427(345,447)367-85-147-127(57-170(386-147)300-99-257-180-191(238)249-95-253-195(180)300)406-428(346,448)372-90-152-134(64-177(392-152)308-107-265-188-203(308)275-223(246)282-216(188)322)413-433(351,453)374-92-154-131(61-174(394-154)305-104-262-185-200(305)272-220(243)279-213(185)319)410-425(343,445)359-77-139-118(48-161(378-139)291-42-39-157(235)268-226(291)325)397-418(336,438)360-79-141-120(50-163(380-141)293-66-109(4)205(311)284-228(293)327)399-420(338,440)363-82-144-122(52-165(383-144)295-68-111(6)207(313)286-230(295)329)401-421(339,441)364-81-143-121(51-164(382-143)294-67-110(5)206(312)285-229(294)328)400-419(337,439)362-78-140-119(49-162(379-140)292-65-108(3)204(310)283-227(292)326)398-415(333,435)356-73-135-115(309)45-158(375-135)302-101-259-182-197(302)269-217(240)276-210(182)316/h37-42,65-70,93-107,114-154,158-177,309H,9-36,43-64,71-92H2,1-8H3,(H,332,434)(H,333,435)(H,334,436)(H,335,437)(H,336,438)(H,337,439)(H,338,440)(H,339,441)(H,340,442)(H,341,443)(H,342,444)(H,343,445)(H,344,446)(H,345,447)(H,346,448)(H,347,449)(H,348,450)(H,349,451)(H,350,452)(H,351,453)(H2,233,266,323)(H2,234,267,324)(H2,235,268,325)(H2,236,247,251)(H2,237,248,252)(H2,238,249,253)(H2,239,250,254)(H,283,310,326)(H,284,311,327)(H,285,312,328)(H,286,313,329)(H,287,314,330)(H,288,315,331)(H3,240,269,276,316)(H3,241,270,277,317)(H3,242,271,278,318)(H3,243,272,279,319)(H3,244,273,280,320)(H3,245,274,281,321)(H3,246,275,282,322)
InChIKey
DVYBSYRKOXOLAZ-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[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-[[2,3-dihexadecoxypropoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

7107.1045 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 7108.1118 311.5
[M+Na]+ 7130.0937 311.5
[M-H]- 7106.0972 311.5
[M+NH4]+ 7125.1383 311.5
[M+K]+ 7146.0677 311.5
[M+H-H2O]+ 7090.1018 311.5
[M+HCOO]- 7152.1027 311.5
[M+CH3COO]- 7166.1184 311.5
[M+Na-2H]- 7128.0792 311.5
[M]+ 7107.1040 311.5
[M]- 7107.1050 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.