CID 16186145

Ls-odns-rev-sa-sen

Structural Information

Molecular Formula
C228H316N74O101P20S20
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=S)(O)OCC1C(CC(O1)N2C=CC(=NC2=O)N)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=CC(=NC8=O)N)OP(=S)(O)OCC9C(CC(O9)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=CC(=NC1=O)N)OP(=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=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=C(C(=O)NC1=O)C)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=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=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=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O)S)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C228H316N74O101P20S20/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-342-75-116(343-50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)76-344-404(322,424)345-78-138-118(52-165(366-138)284-43-36-158(230)267-219(284)312)385-406(324,426)347-79-139-120(54-167(367-139)286-45-38-160(232)269-221(286)314)387-408(326,428)352-84-144-124(58-171(372-144)290-71-112(3)208(304)279-225(290)318)391-412(330,432)350-82-142-121(55-168(370-142)287-46-39-161(233)270-222(287)315)388-409(327,429)353-85-145-127(61-174(373-145)293-74-115(6)211(307)282-228(293)321)394-415(333,435)356-89-149-129(63-176(377-149)295-104-258-185-194(237)246-98-252-200(185)295)396-416(334,436)351-83-143-123(57-170(371-143)289-48-41-163(235)272-224(289)317)390-411(329,431)363-95-155-135(69-182(383-155)301-110-264-191-206(301)274-216(243)277-213(191)309)403-423(341,443)364-96-156-136(70-183(384-156)302-111-265-192-207(302)275-217(244)278-214(192)310)402-422(340,442)360-92-152-130(64-177(380-152)296-105-259-186-195(238)247-99-253-201(186)296)397-417(335,437)355-87-147-126(60-173(375-147)292-73-114(5)210(306)281-227(292)320)393-414(332,434)354-86-146-125(59-172(374-146)291-72-113(4)209(305)280-226(291)319)392-413(331,433)349-81-141-119(53-166(369-141)285-44-37-159(231)268-220(285)313)386-407(325,427)348-80-140-122(56-169(368-140)288-47-40-162(234)271-223(288)316)389-410(328,430)362-94-154-134(68-181(382-154)300-109-263-190-205(300)273-215(242)276-212(190)308)401-421(339,441)361-93-153-133(67-180(381-153)299-108-262-189-198(241)250-102-256-204(189)299)400-420(338,440)359-91-151-132(66-179(379-151)298-107-261-188-197(240)249-101-255-203(188)298)399-419(337,439)358-90-150-131(65-178(378-150)297-106-260-187-196(239)248-100-254-202(187)297)398-418(336,438)357-88-148-128(62-175(376-148)294-103-257-184-193(236)245-97-251-199(184)294)395-405(323,425)346-77-137-117(303)51-164(365-137)283-42-35-157(229)266-218(283)311/h35-48,71-74,97-111,116-156,164-183,303H,7-34,49-70,75-96H2,1-6H3,(H,322,424)(H,323,425)(H,324,426)(H,325,427)(H,326,428)(H,327,429)(H,328,430)(H,329,431)(H,330,432)(H,331,433)(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)(H2,229,266,311)(H2,230,267,312)(H2,231,268,313)(H2,232,269,314)(H2,233,270,315)(H2,234,271,316)(H2,235,272,317)(H2,236,245,251)(H2,237,246,252)(H2,238,247,253)(H2,239,248,254)(H2,240,249,255)(H2,241,250,256)(H,279,304,318)(H,280,305,319)(H,281,306,320)(H,282,307,321)(H3,242,273,276,308)(H3,243,274,277,309)(H3,244,275,278,310)
InChIKey
RDJMIIYSDUJDHV-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[2,3-dihexadecoxypropoxy(hydroxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6965.103 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6966.1103 311.5
[M+Na]+ 6988.0922 311.5
[M-H]- 6964.0957 311.5
[M+NH4]+ 6983.1368 311.5
[M+K]+ 7004.0662 311.5
[M+H-H2O]+ 6948.1003 311.5
[M+HCOO]- 7010.1012 311.5
[M+CH3COO]- 7024.1169 311.5
[M+Na-2H]- 6986.0777 311.5
[M]+ 6965.1025 311.5
[M]- 6965.1035 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.