CID 16130131

(da)20-[2'3'-epoxy-amp]

Structural Information

Molecular Formula
C210H271N45O143P20
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)OCC1C2C(O2)C(O1)N1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C210H271N45O143P20/c1-84-41-235(191(277)215-170(84)257)145-21-104(124(61-256)357-145)379-399(297,298)337-62-125-105(22-146(358-125)236-42-85(2)171(258)216-192(236)278)380-400(299,300)338-63-126-106(23-147(359-126)237-43-86(3)172(259)217-193(237)279)381-401(301,302)339-64-127-107(24-148(360-127)238-44-87(4)173(260)218-194(238)280)382-402(303,304)340-65-128-108(25-149(361-128)239-45-88(5)174(261)219-195(239)281)383-403(305,306)341-66-129-109(26-150(362-129)240-46-89(6)175(262)220-196(240)282)384-404(307,308)342-67-130-110(27-151(363-130)241-47-90(7)176(263)221-197(241)283)385-405(309,310)343-68-131-111(28-152(364-131)242-48-91(8)177(264)222-198(242)284)386-406(311,312)344-69-132-112(29-153(365-132)243-49-92(9)178(265)223-199(243)285)387-407(313,314)345-70-133-113(30-154(366-133)244-50-93(10)179(266)224-200(244)286)388-408(315,316)346-71-134-114(31-155(367-134)245-51-94(11)180(267)225-201(245)287)389-409(317,318)347-72-135-115(32-156(368-135)246-52-95(12)181(268)226-202(246)288)390-410(319,320)348-73-136-116(33-157(369-136)247-53-96(13)182(269)227-203(247)289)391-411(321,322)349-74-137-117(34-158(370-137)248-54-97(14)183(270)228-204(248)290)392-412(323,324)350-75-138-118(35-159(371-138)249-55-98(15)184(271)229-205(249)291)393-413(325,326)351-76-139-119(36-160(372-139)250-56-99(16)185(272)230-206(250)292)394-414(327,328)352-77-140-120(37-161(373-140)251-57-100(17)186(273)231-207(251)293)395-415(329,330)353-78-141-121(38-162(374-141)252-58-101(18)187(274)232-208(252)294)396-416(331,332)354-79-142-122(39-163(375-142)253-59-102(19)188(275)233-209(253)295)397-417(333,334)355-80-143-123(40-164(376-143)254-60-103(20)189(276)234-210(254)296)398-418(335,336)356-81-144-166-167(378-166)190(377-144)255-83-214-165-168(211)212-82-213-169(165)255/h41-60,82-83,104-164,166-167,190,256H,21-40,61-81H2,1-20H3,(H,297,298)(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)(H2,211,212,213)(H,215,257,277)(H,216,258,278)(H,217,259,279)(H,218,260,280)(H,219,261,281)(H,220,262,282)(H,221,263,283)(H,222,264,284)(H,223,265,285)(H,224,266,286)(H,225,267,287)(H,226,268,288)(H,227,269,289)(H,228,270,290)(H,229,271,291)(H,230,272,292)(H,231,273,293)(H,232,274,294)(H,233,275,295)(H,234,276,296)
InChIKey
AUFXJJMHZPRTMF-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[4-(6-aminopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-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

6330.007 Da
Monoisotopic Mass

-33.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6331.0143 311.6
[M+Na]+ 6352.9962 311.6
[M-H]- 6328.9997 311.6
[M+NH4]+ 6348.0408 311.6
[M+K]+ 6368.9702 311.6
[M+H-H2O]+ 6313.0043 311.6
[M+HCOO]- 6375.0052 311.6
[M+CH3COO]- 6389.0209 311.6
[M+Na-2H]- 6350.9817 311.6
[M]+ 6330.0065 311.6
[M]- 6330.0075 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.