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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.