CID 16197361

Cc aat tct gaa att gca taa a

Structural Information

Molecular Formula
C226H299N79O101P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C)OC3CC(OC3COP(=O)(C)OC4CC(OC4COP(=O)(C)OC5CC(OC5COP(=O)(C)OC6CC(OC6COP(=O)(C)OC7CC(OC7COP(=O)(C)OC8CC(OC8COP(=O)(C)OC9CC(OC9CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(C)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C226H299N79O101P20/c1-103-56-289(221(320)279-207(103)308)160-40-114(136(372-160)68-351-413(13,332)392-115-41-161(290-57-104(2)208(309)280-222(290)321)374-138(115)70-353-420(20,339)399-122-48-168(298-95-263-179-190(234)245-86-254-199(179)298)381-145(122)77-360-423(23,342)401-124-50-170(300-97-265-181-192(236)247-88-256-201(181)300)379-143(124)75-356-410(10,329)389-111-37-157(286-32-28-152(228)272-218(286)317)368-132(111)64-347-408(8,327)387-110-36-156(366-130(110)62-306)285-31-27-151(227)271-217(285)316)391-412(12,331)348-65-133-112(38-158(369-133)287-33-29-153(229)273-219(287)318)388-409(9,328)350-67-135-117(43-163(371-135)292-59-106(4)210(311)282-224(292)323)395-416(16,335)365-82-150-129(55-175(386-150)305-102-270-186-206(305)276-216(241)278-214(186)315)406-426(26,345)363-80-148-127(53-173(384-148)303-100-268-184-195(239)250-91-259-204(184)303)404-425(25,344)362-79-147-126(52-172(383-147)302-99-267-183-194(238)249-90-258-203(183)302)403-424(24,343)361-78-146-123(49-169(382-146)299-96-264-180-191(235)246-87-255-200(180)299)400-421(21,340)354-71-139-116(42-162(375-139)291-58-105(3)209(310)281-223(291)322)393-414(14,333)352-69-137-118(44-164(373-137)293-60-107(5)211(312)283-225(293)324)396-417(17,336)364-81-149-128(54-174(385-149)304-101-269-185-205(304)275-215(240)277-213(185)314)405-418(18,337)349-66-134-113(39-159(370-134)288-34-30-154(230)274-220(288)319)390-411(11,330)357-74-142-121(47-167(378-142)297-94-262-178-189(233)244-85-253-198(178)297)398-419(19,338)355-72-140-119(45-165(376-140)294-61-108(6)212(313)284-226(294)325)394-415(15,334)358-76-144-125(51-171(380-144)301-98-266-182-193(237)248-89-257-202(182)301)402-422(22,341)359-73-141-120(46-166(377-141)296-93-261-177-188(232)243-84-252-197(177)296)397-407(7,326)346-63-131-109(307)35-155(367-131)295-92-260-176-187(231)242-83-251-196(176)295/h27-34,56-61,83-102,109-150,155-175,306-307H,35-55,62-82H2,1-26H3,(H2,227,271,316)(H2,228,272,317)(H2,229,273,318)(H2,230,274,319)(H2,231,242,251)(H2,232,243,252)(H2,233,244,253)(H2,234,245,254)(H2,235,246,255)(H2,236,247,256)(H2,237,248,257)(H2,238,249,258)(H2,239,250,259)(H,279,308,320)(H,280,309,321)(H,281,310,322)(H,282,311,323)(H,283,312,324)(H,284,313,325)(H3,240,275,277,314)(H3,241,276,278,315)
InChIKey
CXRAHUTYBUUQEB-UHFFFAOYSA-N
Compound name
1-[4-[[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-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

6354.544 Da
Monoisotopic Mass

-28.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6355.5513 311.5
[M+Na]+ 6377.5332 311.5
[M-H]- 6353.5367 311.5
[M+NH4]+ 6372.5778 311.5
[M+K]+ 6393.5072 311.5
[M+H-H2O]+ 6337.5413 311.5
[M+HCOO]- 6399.5422 311.5
[M+CH3COO]- 6413.5579 311.5
[M+Na-2H]- 6375.5187 311.5
[M]+ 6354.5435 311.5
[M]- 6354.5445 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.