[(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

C21H26N9O18P3 — CID 118753827

About [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

[(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (PubChem CID 118753827) has the molecular formula C21H26N9O18P3 and a molecular weight of 785.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
• PubChem CID: 118753827
• Molecular Formula: C21H26N9O18P3
• Molecular Weight: 785.41 g/mol
• Exact Mass: 785.06
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
• SMILES: [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@H]([n+]3cccc(C(=O)O)c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C21H26N9O18P3/c22-16-11-17(25-7-24-16)30(21(26-11)27-28-23)19-15(47-49(36,37)38)13(32)10(46-19)6-44-51(41,42)48-50(39,40)43-5-9-12(31)14(33)18(45-9)29-3-1-2-8(4-29)20(34)35/h1-4,7,9-10,12-15,18-19,31-33H,5-6H2,(H6-,22,24,25,34,35,36,37,38,39,40,41,42)/t9-,10+,12-,13+,14-,15+,18-,19+/m0/s1
• InChIKey: BGJZDZQMJHKPTF-DIRJWUOUSA-N
• XLogP: -1.99
• TPSA: 410.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.41
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (CID 118753827) is [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@H]([n+]3cccc(C(=O)O)c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

The InChIKey is BGJZDZQMJHKPTF-DIRJWUOUSA-N. The full InChI is InChI=1S/C21H26N9O18P3/c22-16-11-17(25-7-24-16)30(21(26-11)27-28-23)19-15(47-49(36,37)38)13(32)10(46-19)6-44-51(41,42)48-50(39,40)43-5-9-12(31)14(33)18(45-9)29-3-1-2-8(4-29)20(34)35/h1-4,7,9-10,12-15,18-19,31-33H,5-6H2,(H6-,22,24,25,34,35,36,37,38,39,40,41,42)/t9-,10+,12-,13+,14-,15+,18-,19+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

[(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate has a molecular weight of 785.41 g/mol, XLogP of -1.99, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 118753827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).