CID 16186143

L-odns-rev-sa

Structural Information

Molecular Formula
C232H318N76O125P20
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1C(CC(O1)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OCC4C(CC(O4)N5C=NC6=C5N=C(NC6=O)N)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=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=NC2=C1N=C(NC2=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=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=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=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=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C232H318N76O125P20/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-372-71-114(373-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)72-374-434(332,333)375-74-136-129(59-172(409-136)303-102-260-183-198(303)270-218(241)277-211(183)317)428-450(364,365)393-91-153-133(63-176(413-153)307-106-264-187-202(307)274-222(245)281-215(187)321)432-452(368,369)389-87-149-128(58-171(408-149)301-100-258-181-192(239)250-96-254-196(181)301)427-449(362,363)391-89-151-132(62-175(411-151)306-105-263-186-201(306)273-221(244)280-214(186)320)431-451(366,367)388-86-148-125(55-168(407-148)298-97-255-178-189(236)247-93-251-193(178)298)424-446(356,357)385-83-145-124(54-167(404-145)297-70-113(8)209(315)288-232(297)331)423-443(350,351)390-88-150-130(60-173(410-150)304-103-261-184-199(304)271-219(242)278-212(184)318)429-444(352,353)378-76-138-116(46-159(397-138)289-40-37-155(233)266-224(289)323)415-436(336,337)377-75-137-117(47-160(396-137)290-41-38-156(234)267-225(290)324)416-437(338,339)381-80-142-123(53-166(401-142)296-69-112(7)208(314)287-231(296)330)422-442(348,349)386-84-146-126(56-169(405-146)299-98-256-179-190(237)248-94-252-194(179)299)425-447(358,359)387-85-147-127(57-170(406-147)300-99-257-180-191(238)249-95-253-195(180)300)426-448(360,361)392-90-152-134(64-177(412-152)308-107-265-188-203(308)275-223(246)282-216(188)322)433-453(370,371)394-92-154-131(61-174(414-154)305-104-262-185-200(305)272-220(243)279-213(185)319)430-445(354,355)379-77-139-118(48-161(398-139)291-42-39-157(235)268-226(291)325)417-438(340,341)380-79-141-120(50-163(400-141)293-66-109(4)205(311)284-228(293)327)419-440(344,345)383-82-144-122(52-165(403-144)295-68-111(6)207(313)286-230(295)329)421-441(346,347)384-81-143-121(51-164(402-143)294-67-110(5)206(312)285-229(294)328)420-439(342,343)382-78-140-119(49-162(399-140)292-65-108(3)204(310)283-227(292)326)418-435(334,335)376-73-135-115(309)45-158(395-135)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,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,366,367)(H,368,369)(H,370,371)(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
UOCMTNHOKIAQEF-UHFFFAOYSA-N
Compound name
[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-[[3-[[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-[[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-hydroxyoxolan-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]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]oxy-5-(4-amino-2-oxopyrimidin-1-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]oxy-5-(6-aminopurin-9-yl)oxolan-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-(4-amino-2-oxopyrimidin-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]oxy-5-(6-aminopurin-9-yl)oxolan-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]methyl 2,3-dihexadecoxypropyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6787.5615 Da
Monoisotopic Mass

-24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6788.5688 311.5
[M+Na]+ 6810.5507 311.5
[M-H]- 6786.5542 311.5
[M+NH4]+ 6805.5953 311.5
[M+K]+ 6826.5247 311.5
[M+H-H2O]+ 6770.5588 311.5
[M+HCOO]- 6832.5597 311.5
[M+CH3COO]- 6846.5754 311.5
[M+Na-2H]- 6808.5362 311.5
[M]+ 6787.5610 311.5
[M]- 6787.5620 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.