(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol

C23H28FN8O8P — CID 129033302

About (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol

(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol (PubChem CID 129033302) has the molecular formula C23H28FN8O8P and a molecular weight of 594.50 g/mol. Its IUPAC name is (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol.

Molecular Properties

• Compound Name: (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol
• PubChem CID: 129033302
• Molecular Formula: C23H28FN8O8P
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.18
• IUPAC Name: (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol
• SMILES: Cn1c(COP(=O)(NCc2ccccc2)OC[C@@H](OCn2cnc3c(N)nc(F)nc32)[C@H](O)CO)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H28FN8O8P/c1-30-16(7-8-19(30)32(35)36)11-39-41(37,27-9-15-5-3-2-4-6-15)40-12-18(17(34)10-33)38-14-31-13-26-20-21(25)28-23(24)29-22(20)31/h2-8,13,17-18,33-34H,9-12,14H2,1H3,(H,27,37)(H2,25,28,29)/t17-,18-,41?/m1/s1
• InChIKey: PIRINVNJLRWDSW-SABJIIJHSA-N
• XLogP: 1.62
• TPSA: 214.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?

The IUPAC name of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol (CID 129033302) is (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol.

What is the SMILES notation for (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?

The canonical SMILES for (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol is Cn1c(COP(=O)(NCc2ccccc2)OC[C@@H](OCn2cnc3c(N)nc(F)nc32)[C@H](O)CO)ccc1[N+](=O)[O-].

What is the InChIKey of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?

The InChIKey is PIRINVNJLRWDSW-SABJIIJHSA-N. The full InChI is InChI=1S/C23H28FN8O8P/c1-30-16(7-8-19(30)32(35)36)11-39-41(37,27-9-15-5-3-2-4-6-15)40-12-18(17(34)10-33)38-14-31-13-26-20-21(25)28-23(24)29-22(20)31/h2-8,13,17-18,33-34H,9-12,14H2,1H3,(H,27,37)(H2,25,28,29)/t17-,18-,41?/m1/s1.

What are the key properties of (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol?

(2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol has a molecular weight of 594.50 g/mol, XLogP of 1.62, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(6-amino-2-fluoropurin-9-yl)methoxy]-4-[(benzylamino)-[(1-methyl-5-nitropyrrol-2-yl)methoxy]phosphoryl]oxybutane-1,2-diol is sourced from PubChem (CID 129033302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).