[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate

C21H26N6O16P2 — CID 170901926

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170901926) has the molecular formula C21H26N6O16P2 and a molecular weight of 680.41 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170901926
• Molecular Formula: C21H26N6O16P2
• Molecular Weight: 680.41 g/mol
• Exact Mass: 680.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H26N6O16P2/c22-18-13-19(24-7-23-18)26(8-25-13)20-16(30)14(28)11(41-20)5-38-44(34,35)43-45(36,37)39-6-12-15(29)17(31)21(42-12)40-10-3-1-9(2-4-10)27(32)33/h1-4,7-8,11-12,14-17,20-21,28-31H,5-6H2,(H,34,35)(H,36,37)(H2,22,23,24)/t11-,12?,14-,15+,16-,17+,20-,21?/m1/s1
• InChIKey: POSLVNCHSVAAOL-BDLJYJQGSA-N
• XLogP: -1.29
• TPSA: 323.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.41
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate (CID 170901926) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC2OC(Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is POSLVNCHSVAAOL-BDLJYJQGSA-N. The full InChI is InChI=1S/C21H26N6O16P2/c22-18-13-19(24-7-23-18)26(8-25-13)20-16(30)14(28)11(41-20)5-38-44(34,35)43-45(36,37)39-6-12-15(29)17(31)21(42-12)40-10-3-1-9(2-4-10)27(32)33/h1-4,7-8,11-12,14-17,20-21,28-31H,5-6H2,(H,34,35)(H,36,37)(H2,22,23,24)/t11-,12?,14-,15+,16-,17+,20-,21?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 680.41 g/mol, XLogP of -1.29, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170901926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).