CID 16197305

D(cccccccccccccc)

Structural Information

Molecular Formula
C126H169N42O82P13
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C126H169N42O82P13/c127-85-1-15-155(113(171)141-85)99-29-57(170)72(225-99)44-211-251(185,186)239-59-31-101(157-17-3-87(129)143-115(157)173)227-74(59)46-213-253(189,190)241-61-33-103(159-19-5-89(131)145-117(159)175)229-76(61)48-215-255(193,194)243-63-35-105(161-21-7-91(133)147-119(161)177)231-78(63)50-217-257(197,198)245-65-37-107(163-23-9-93(135)149-121(163)179)233-80(65)52-219-259(201,202)247-67-39-109(165-25-11-95(137)151-123(165)181)235-82(67)54-221-261(205,206)249-69-41-111(167-27-13-97(139)153-125(167)183)237-84(69)56-223-263(209,210)250-70-42-112(168-28-14-98(140)154-126(168)184)236-83(70)55-222-262(207,208)248-68-40-110(166-26-12-96(138)152-124(166)182)234-81(68)53-220-260(203,204)246-66-38-108(164-24-10-94(136)150-122(164)180)232-79(66)51-218-258(199,200)244-64-36-106(162-22-8-92(134)148-120(162)178)230-77(64)49-216-256(195,196)242-62-34-104(160-20-6-90(132)146-118(160)176)228-75(62)47-214-254(191,192)240-60-32-102(158-18-4-88(130)144-116(158)174)226-73(60)45-212-252(187,188)238-58-30-100(224-71(58)43-169)156-16-2-86(128)142-114(156)172/h1-28,57-84,99-112,169-170H,29-56H2,(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H2,127,141,171)(H2,128,142,172)(H2,129,143,173)(H2,130,144,174)(H2,131,145,175)(H2,132,146,176)(H2,133,147,177)(H2,134,148,178)(H2,135,149,179)(H2,136,150,180)(H2,137,151,181)(H2,138,152,182)(H2,139,153,183)(H2,140,154,184)
InChIKey
GWLOUCSNOZCLKA-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

3984.6934 Da
Monoisotopic Mass

-32.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3985.7007 310.7
[M+Na]+ 4007.6826 312.1
[M-H]- 3983.6861 311.5
[M+NH4]+ 4002.7272 311.2
[M+K]+ 4023.6566 310.9
[M+H-H2O]+ 3967.6907 309.8
[M+HCOO]- 4029.6916 311.1
[M+CH3COO]- 4043.7073 311.1
[M+Na-2H]- 4005.6681 313.6
[M]+ 3984.6929 310.8
[M]- 3984.6939 310.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe