CID 16130132

(da)20-[arabino-amp]

Structural Information

Molecular Formula
C210H273N45O144P20
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OCC9C(CC(O9)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=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=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=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(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)O
InChI
InChI=1S/C210H273N45O144P20/c1-84-41-235(191(279)215-170(84)259)145-21-104(124(61-256)359-145)380-400(299,300)339-62-125-105(22-146(360-125)236-42-85(2)171(260)216-192(236)280)381-401(301,302)340-63-126-106(23-147(361-126)237-43-86(3)172(261)217-193(237)281)382-402(303,304)341-64-127-107(24-148(362-127)238-44-87(4)173(262)218-194(238)282)383-403(305,306)342-65-128-108(25-149(363-128)239-45-88(5)174(263)219-195(239)283)384-404(307,308)343-66-129-109(26-150(364-129)240-46-89(6)175(264)220-196(240)284)385-405(309,310)344-67-130-110(27-151(365-130)241-47-90(7)176(265)221-197(241)285)386-406(311,312)345-68-131-111(28-152(366-131)242-48-91(8)177(266)222-198(242)286)387-407(313,314)346-69-132-112(29-153(367-132)243-49-92(9)178(267)223-199(243)287)388-408(315,316)347-70-133-113(30-154(368-133)244-50-93(10)179(268)224-200(244)288)389-409(317,318)348-71-134-114(31-155(369-134)245-51-94(11)180(269)225-201(245)289)390-410(319,320)349-72-135-115(32-156(370-135)246-52-95(12)181(270)226-202(246)290)391-411(321,322)350-73-136-116(33-157(371-136)247-53-96(13)182(271)227-203(247)291)392-412(323,324)351-74-137-117(34-158(372-137)248-54-97(14)183(272)228-204(248)292)393-413(325,326)352-75-138-118(35-159(373-138)249-55-98(15)184(273)229-205(249)293)394-414(327,328)353-76-139-119(36-160(374-139)250-56-99(16)185(274)230-206(250)294)395-415(329,330)354-77-140-120(37-161(375-140)251-57-100(17)186(275)231-207(251)295)396-416(331,332)355-78-141-121(38-162(376-141)252-58-101(18)187(276)232-208(252)296)397-417(333,334)356-79-142-122(39-163(377-142)253-59-102(19)188(277)233-209(253)297)398-418(335,336)357-80-143-123(40-164(378-143)254-60-103(20)189(278)234-210(254)298)399-419(337,338)358-81-144-166(257)167(258)190(379-144)255-83-214-165-168(211)212-82-213-169(165)255/h41-60,82-83,104-164,166-167,190,256-258H,21-40,61-81H2,1-20H3,(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H2,211,212,213)(H,215,259,279)(H,216,260,280)(H,217,261,281)(H,218,262,282)(H,219,263,283)(H,220,264,284)(H,221,265,285)(H,222,266,286)(H,223,267,287)(H,224,268,288)(H,225,269,289)(H,226,270,290)(H,227,271,291)(H,228,272,292)(H,229,273,293)(H,230,274,294)(H,231,275,295)(H,232,276,296)(H,233,277,297)(H,234,278,298)
InChIKey
RSQMGYALHGYSMS-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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-(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-(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-(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-(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]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6348.0176 Da
Monoisotopic Mass

-33.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6349.0249 311.6
[M+Na]+ 6371.0068 311.6
[M-H]- 6347.0103 311.6
[M+NH4]+ 6366.0514 311.6
[M+K]+ 6386.9808 311.6
[M+H-H2O]+ 6331.0149 311.6
[M+HCOO]- 6393.0158 311.6
[M+CH3COO]- 6407.0315 311.6
[M+Na-2H]- 6368.9923 311.6
[M]+ 6348.0171 311.6
[M]- 6348.0181 311.6
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.