CID 16186146

Ls-odns-rev-sa-8mis

Structural Information

Molecular Formula
C233H318N78O104P20S20
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=NC2=C(N=CN=C21)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/C233H318N78O104P20S20/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-354-69-114(355-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)70-356-416(334,436)357-72-136-129(57-171(391-136)306-102-264-183-200(306)273-220(242)280-213(183)320)410-431(349,451)375-89-153-133(61-175(395-153)310-106-268-187-204(310)277-224(246)284-217(187)324)414-434(352,454)371-85-149-128(56-170(390-149)304-100-262-181-193(240)252-95-257-198(181)304)409-430(348,450)373-87-151-132(60-174(393-151)309-105-267-186-203(309)276-223(245)283-216(186)323)413-433(351,453)370-84-148-125(53-167(389-148)301-97-259-178-190(237)249-92-254-195(178)301)406-427(345,447)366-80-144-123(51-165(385-144)299-68-113(8)211(318)291-233(299)333)404-424(342,444)372-86-150-131(59-173(392-150)308-104-266-185-202(308)275-222(244)282-215(185)322)412-432(350,452)369-83-147-124(52-166(388-147)300-96-258-177-189(236)248-91-253-194(177)300)405-425(343,445)359-73-137-116(44-158(378-137)292-39-37-155(234)270-226(292)326)397-419(337,439)362-77-141-122(50-164(382-141)298-67-112(7)210(317)290-232(298)332)403-423(341,443)367-81-145-126(54-168(386-145)302-98-260-179-191(238)250-93-255-196(179)302)407-428(346,448)368-82-146-127(55-169(387-146)303-99-261-180-192(239)251-94-256-197(180)303)408-429(347,449)374-88-152-134(62-176(394-152)311-107-269-188-205(311)278-225(247)285-218(188)325)415-435(353,455)376-90-154-130(58-172(396-154)307-103-265-184-201(307)274-221(243)281-214(184)321)411-426(344,446)360-74-138-117(45-159(379-138)293-40-38-156(235)271-227(293)327)398-418(336,438)361-76-140-119(47-161(381-140)295-64-109(4)207(314)287-229(295)329)400-421(339,441)364-79-143-121(49-163(384-143)297-66-111(6)209(316)289-231(297)331)402-422(340,442)365-78-142-120(48-162(383-142)296-65-110(5)208(315)288-230(296)330)401-420(338,440)363-75-139-118(46-160(380-139)294-63-108(3)206(313)286-228(294)328)399-417(335,437)358-71-135-115(312)43-157(377-135)305-101-263-182-199(305)272-219(241)279-212(182)319/h37-40,63-68,91-107,114-154,157-176,312H,9-36,41-62,69-90H2,1-8H3,(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)(H,352,454)(H,353,455)(H2,234,270,326)(H2,235,271,327)(H2,236,248,253)(H2,237,249,254)(H2,238,250,255)(H2,239,251,256)(H2,240,252,257)(H,286,313,328)(H,287,314,329)(H,288,315,330)(H,289,316,331)(H,290,317,332)(H,291,318,333)(H3,241,272,279,319)(H3,242,273,280,320)(H3,243,274,281,321)(H3,244,275,282,322)(H3,245,276,283,323)(H3,246,277,284,324)(H3,247,278,285,325)
InChIKey
LACAWYZZGOCFNX-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-(6-aminopurin-9-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

7131.1157 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 7132.1230 311.5
[M+Na]+ 7154.1049 311.5
[M-H]- 7130.1084 311.5
[M+NH4]+ 7149.1495 311.5
[M+K]+ 7170.0789 311.5
[M+H-H2O]+ 7114.1130 311.5
[M+HCOO]- 7176.1139 311.5
[M+CH3COO]- 7190.1296 311.5
[M+Na-2H]- 7152.0904 311.5
[M]+ 7131.1152 311.5
[M]- 7131.1162 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.