CID 16130126

(dt)20-[3'-dump]

Structural Information

Molecular Formula
C209H272N42O144P20
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)OCC1CCC(O1)N1C=CC(=O)NC1=O
InChI
InChI=1S/C209H272N42O144P20/c1-86-45-232(190(275)211-169(86)254)149-25-107(127(65-252)356-149)376-397(297,298)336-67-129-109(27-151(358-129)234-47-88(3)171(256)213-192(234)277)378-399(301,302)338-69-131-111(29-153(360-131)236-49-90(5)173(258)215-194(236)279)380-401(305,306)340-71-133-113(31-155(362-133)238-51-92(7)175(260)217-196(238)281)382-403(309,310)342-73-135-115(33-157(364-135)240-53-94(9)177(262)219-198(240)283)384-405(313,314)344-75-137-117(35-159(366-137)242-55-96(11)179(264)221-200(242)285)386-407(317,318)346-77-139-119(37-161(368-139)244-57-98(13)181(266)223-202(244)287)388-409(321,322)348-79-141-121(39-163(370-141)246-59-100(15)183(268)225-204(246)289)390-411(325,326)350-81-143-123(41-165(372-143)248-61-102(17)185(270)227-206(248)291)392-413(329,330)352-83-145-125(43-167(374-145)250-63-104(19)187(272)229-208(250)293)394-415(333,334)354-85-146-126(44-168(375-146)251-64-105(20)188(273)230-209(251)294)395-414(331,332)353-84-144-124(42-166(373-144)249-62-103(18)186(271)228-207(249)292)393-412(327,328)351-82-142-122(40-164(371-142)247-60-101(16)184(269)226-205(247)290)391-410(323,324)349-80-140-120(38-162(369-140)245-58-99(14)182(267)224-203(245)288)389-408(319,320)347-78-138-118(36-160(367-138)243-56-97(12)180(265)222-201(243)286)387-406(315,316)345-76-136-116(34-158(365-136)241-54-95(10)178(263)220-199(241)284)385-404(311,312)343-74-134-114(32-156(363-134)239-52-93(8)176(261)218-197(239)282)383-402(307,308)341-72-132-112(30-154(361-132)237-50-91(6)174(259)216-195(237)280)381-400(303,304)339-70-130-110(28-152(359-130)235-48-89(4)172(257)214-193(235)278)379-398(299,300)337-68-128-108(26-150(357-128)233-46-87(2)170(255)212-191(233)276)377-396(295,296)335-66-106-21-22-148(355-106)231-24-23-147(253)210-189(231)274/h23-24,45-64,106-146,148-168,252H,21-22,25-44,65-85H2,1-20H3,(H,295,296)(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,210,253,274)(H,211,254,275)(H,212,255,276)(H,213,256,277)(H,214,257,278)(H,215,258,279)(H,216,259,280)(H,217,260,281)(H,218,261,282)(H,219,262,283)(H,220,263,284)(H,221,264,285)(H,222,265,286)(H,223,266,287)(H,224,267,288)(H,225,268,289)(H,226,269,290)(H,227,270,291)(H,228,271,292)(H,229,272,293)(H,230,273,294)
InChIKey
BRXPLERJGXILPR-UHFFFAOYSA-N
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(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]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

6293.0005 Da
Monoisotopic Mass

-33.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6294.0078 311.6
[M+Na]+ 6315.9897 311.7
[M-H]- 6291.9932 311.7
[M+NH4]+ 6311.0343 311.6
[M+K]+ 6331.9637 311.6
[M+H-H2O]+ 6275.9978 311.6
[M+HCOO]- 6337.9987 311.6
[M+CH3COO]- 6352.0144 311.6
[M+Na-2H]- 6313.9752 311.6
[M]+ 6293.0000 311.7
[M]- 6293.0010 311.7
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.