[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C52H73FN29O68P15 — CID 161346647

IUPAC[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3N=[N+]=[N-])c(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cc(F)c(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1ccc(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1ccc(N)nc1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H15N8O13P3.C11H16N5O14P3.C10H13FN5O14P3.C10H15N6O13P3.C10H14N5O14P3/c12-10-15-7-4(8(20)16-10)14-3-19(7)9-5-6(17-18-13)11(30-9,1-28-5)2-29-34(24,25)32-35(26,27)31-33(21,22)23;1-5-2-16(10(18)13-8(5)17)9-6-7(14-15-12)11(28-9,3-26-6)4-27-32(22,23)30-33(24,25)29-31(19,20)21;11-4-1-16(9(18)13-7(4)17)8-5-6(14-15-12)10(28-8,2-26-5)3-27-32(22,23)30-33(24,25)29-31(19,20)21;11-5-1-2-16(9(17)13-5)8-6-7(14-15-12)10(27-8,3-25-6)4-26-31(21,22)29-32(23,24)28-30(18,19)20;11-14-13-7-6-8(15-2-1-5(16)12-9(15)17)27-10(7,3-25-6)4-26-31(21,22)29-32(23,24)28-30(18,19)20/h3,5-6,9H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,12,15,16,20);2,6-7,9H,3-4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21);1,5-6,8H,2-3H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21);1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H2,11,13,17)(H2,18,19,20);1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,6+,9-,11-;6-,7+,9-,11-;5-,6+,8-,10-;2*6-,7+,8-,10-/m11111/s1
InChIKeyVNJQVUSNAOYMAM-YKWPQASTSA-N
MW2675.90 g/mol
LogP-2.97
Rot. Bonds45

About [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161346647) has the molecular formula C52H73FN29O68P15 and a molecular weight of 2675.90 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID161346647
Molecular FormulaC52H73FN29O68P15
Molecular Weight2675.90 g/mol
Exact Mass2674.92
IUPAC Name[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3N=[N+]=[N-])c(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cc(F)c(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1ccc(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1ccc(N)nc1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H15N8O13P3.C11H16N5O14P3.C10H13FN5O14P3.C10H15N6O13P3.C10H14N5O14P3/c12-10-15-7-4(8(20)16-10)14-3-19(7)9-5-6(17-18-13)11(30-9,1-28-5)2-29-34(24,25)32-35(26,27)31-33(21,22)23;1-5-2-16(10(18)13-8(5)17)9-6-7(14-15-12)11(28-9,3-26-6)4-27-32(22,23)30-33(24,25)29-31(19,20)21;11-4-1-16(9(18)13-7(4)17)8-5-6(14-15-12)10(28-8,2-26-5)3-27-32(22,23)30-33(24,25)29-31(19,20)21;11-5-1-2-16(9(17)13-5)8-6-7(14-15-12)10(27-8,3-25-6)4-26-31(21,22)29-32(23,24)28-30(18,19)20;11-14-13-7-6-8(15-2-1-5(16)12-9(15)17)27-10(7,3-25-6)4-26-31(21,22)29-32(23,24)28-30(18,19)20/h3,5-6,9H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,12,15,16,20);2,6-7,9H,3-4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21);1,5-6,8H,2-3H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21);1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H2,11,13,17)(H2,18,19,20);1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,6+,9-,11-;6-,7+,9-,11-;5-,6+,8-,10-;2*6-,7+,8-,10-/m11111/s1
InChIKeyVNJQVUSNAOYMAM-YKWPQASTSA-N
XLogP-2.97
TPSA1450.28 Ų
H-Bond Donors26
H-Bond Acceptors63
Rotatable Bonds45
Heavy Atoms165
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002675.90
LogP ≤ 5-2.97
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161346647) is [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3N=[N+]=[N-])c(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cc(F)c(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1ccc(=O)[nH]c1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1ccc(N)nc1=O.[N-]=[N+]=N[C@H]1[C@H]2OC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VNJQVUSNAOYMAM-YKWPQASTSA-N. The full InChI is InChI=1S/C11H15N8O13P3.C11H16N5O14P3.C10H13FN5O14P3.C10H15N6O13P3.C10H14N5O14P3/c12-10-15-7-4(8(20)16-10)14-3-19(7)9-5-6(17-18-13)11(30-9,1-28-5)2-29-34(24,25)32-35(26,27)31-33(21,22)23;1-5-2-16(10(18)13-8(5)17)9-6-7(14-15-12)11(28-9,3-26-6)4-27-32(22,23)30-33(24,25)29-31(19,20)21;11-4-1-16(9(18)13-7(4)17)8-5-6(14-15-12)10(28-8,2-26-5)3-27-32(22,23)30-33(24,25)29-31(19,20)21;11-5-1-2-16(9(17)13-5)8-6-7(14-15-12)10(27-8,3-25-6)4-26-31(21,22)29-32(23,24)28-30(18,19)20;11-14-13-7-6-8(15-2-1-5(16)12-9(15)17)27-10(7,3-25-6)4-26-31(21,22)29-32(23,24)28-30(18,19)20/h3,5-6,9H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,12,15,16,20);2,6-7,9H,3-4H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21);1,5-6,8H,2-3H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21);1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H2,11,13,17)(H2,18,19,20);1-2,6-8H,3-4H2,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,6+,9-,11-;6-,7+,9-,11-;5-,6+,8-,10-;2*6-,7+,8-,10-/m11111/s1.
What are the key properties of [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2675.90 g/mol, XLogP of -2.97, 45 rotatable bonds, 26 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-3-(4-amino-2-oxopyrimidin-1-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R,3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161346647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).