(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol

C22H22ClFN7O8P — CID 129033308

About (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol

(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol (PubChem CID 129033308) has the molecular formula C22H22ClFN7O8P and a molecular weight of 597.88 g/mol. Its IUPAC name is (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol.

Molecular Properties

• Compound Name: (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol
• PubChem CID: 129033308
• Molecular Formula: C22H22ClFN7O8P
• Molecular Weight: 597.88 g/mol
• Exact Mass: 597.09
• IUPAC Name: (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C(O)C1F
• InChI: InChI=1S/C22H22ClFN7O8P/c23-22-28-19(25)17-20(29-22)30(11-26-17)21-16(24)18(32)14(39-21)10-37-40(35,27-8-12-4-2-1-3-5-12)36-9-13-6-7-15(38-13)31(33)34/h1-7,11,14,16,18,21,32H,8-10H2,(H,27,35)(H2,25,28,29)/t14-,16?,18?,21-,40?/m1/s1
• InChIKey: LONQDRVCKNPOOP-IBYWVVJKSA-N
• XLogP: 3.29
• TPSA: 202.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.88
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol?

The IUPAC name of (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol (CID 129033308) is (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol.

What is the SMILES notation for (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol?

The canonical SMILES for (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C(O)C1F.

What is the InChIKey of (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol?

The InChIKey is LONQDRVCKNPOOP-IBYWVVJKSA-N. The full InChI is InChI=1S/C22H22ClFN7O8P/c23-22-28-19(25)17-20(29-22)30(11-26-17)21-16(24)18(32)14(39-21)10-37-40(35,27-8-12-4-2-1-3-5-12)36-9-13-6-7-15(38-13)31(33)34/h1-7,11,14,16,18,21,32H,8-10H2,(H,27,35)(H2,25,28,29)/t14-,16?,18?,21-,40?/m1/s1.

What are the key properties of (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol?

(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol has a molecular weight of 597.88 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-[[(benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxymethyl]-4-fluorooxolan-3-ol is sourced from PubChem (CID 129033308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).