CID 16197365

Aattctgaaaatggataaa

Structural Information

Molecular Formula
C207H270N78O89P18
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(OC7CO)N8C=NC9=C(N=CN=C98)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=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=C1N=C(NC2=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=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/C207H270N78O89P18/c1-92-45-268(203(297)262-191(92)288)138-29-100(120(342-138)54-324-379(10,306)360-101-30-139(269-46-93(2)192(289)263-204(269)298)343-121(101)55-325-383(14,310)365-106-35-145(276-82-245-158-171(212)225-72-235-181(158)276)346-124(106)58-321-376(7,303)357-98-27-143(338-116(98)50-286)274-80-243-156-169(210)223-70-233-179(156)274)359-378(9,305)322-52-118-99(28-137(340-118)267-25-24-135(208)255-202(267)296)358-377(8,304)323-53-119-102(31-140(341-119)270-47-94(3)193(290)264-205(270)299)362-381(12,308)335-66-132-113(42-152(354-132)283-89-252-165-188(283)256-199(219)259-196(165)293)372-390(21,317)334-65-131-112(41-151(353-131)282-88-251-164-177(218)231-78-241-187(164)282)371-389(20,316)332-63-129-111(40-150(351-129)281-87-250-163-176(217)230-77-240-186(163)281)370-388(19,315)331-62-128-110(39-149(350-128)280-86-249-162-175(216)229-76-239-185(162)280)369-387(18,314)330-61-127-107(36-146(349-127)277-83-246-159-172(213)226-73-236-182(159)277)366-384(15,311)327-57-123-104(33-142(345-123)272-49-96(5)195(292)266-207(272)301)363-382(13,309)336-67-133-114(43-153(355-133)284-90-253-166-189(284)257-200(220)260-197(166)294)374-392(23,319)337-68-134-115(44-154(356-134)285-91-254-167-190(285)258-201(221)261-198(167)295)373-391(22,318)333-64-130-108(37-147(352-130)278-84-247-160-173(214)227-74-237-183(160)278)367-385(16,312)326-56-122-103(32-141(344-122)271-48-95(4)194(291)265-206(271)300)361-380(11,307)328-60-126-109(38-148(348-126)279-85-248-161-174(215)228-75-238-184(161)279)368-386(17,313)329-59-125-105(34-144(347-125)275-81-244-157-170(211)224-71-234-180(157)275)364-375(6,302)320-51-117-97(287)26-136(339-117)273-79-242-155-168(209)222-69-232-178(155)273/h24-25,45-49,69-91,97-134,136-154,286-287H,26-44,50-68H2,1-23H3,(H2,208,255,296)(H2,209,222,232)(H2,210,223,233)(H2,211,224,234)(H2,212,225,235)(H2,213,226,236)(H2,214,227,237)(H2,215,228,238)(H2,216,229,239)(H2,217,230,240)(H2,218,231,241)(H,262,288,297)(H,263,289,298)(H,264,290,299)(H,265,291,300)(H,266,292,301)(H3,219,256,259,293)(H3,220,257,260,294)(H3,221,258,261,295)
InChIKey
FPKGEYHRUMTYMN-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-(2-amino-6-oxo-1H-purin-9-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-(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]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-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]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

5829.4277 Da
Monoisotopic Mass

-24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5830.4350 311.5
[M+Na]+ 5852.4169 311.5
[M-H]- 5828.4204 311.5
[M+NH4]+ 5847.4615 311.5
[M+K]+ 5868.3909 311.5
[M+H-H2O]+ 5812.4250 311.5
[M+HCOO]- 5874.4259 311.5
[M+CH3COO]- 5888.4416 311.5
[M+Na-2H]- 5850.4024 311.5
[M]+ 5829.4272 311.5
[M]- 5829.4282 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.