4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C21H24F2N7O8P — CID 134563463

About 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 134563463) has the molecular formula C21H24F2N7O8P and a molecular weight of 571.43 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 134563463
• Molecular Formula: C21H24F2N7O8P
• Molecular Weight: 571.43 g/mol
• Exact Mass: 571.14
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: Cn1c(COP(=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C21H24F2N7O8P/c1-28-14(10-25-19(28)30(33)34)11-36-39(35,26-9-13-5-3-2-4-6-13)37-12-15-17(31)21(22,23)18(38-15)29-8-7-16(24)27-20(29)32/h2-8,10,15,17-18,31H,9,11-12H2,1H3,(H,26,35)(H2,24,27,32)/t15-,17-,18-,39?/m1/s1
• InChIKey: HKRXKWKUOOMWGI-PPYOTGOVSA-N
• XLogP: 1.49
• TPSA: 198.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	1.49
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 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 134563463) is 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Cn1c(COP(=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)cnc1[N+](=O)[O-].

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is HKRXKWKUOOMWGI-PPYOTGOVSA-N. The full InChI is InChI=1S/C21H24F2N7O8P/c1-28-14(10-25-19(28)30(33)34)11-36-39(35,26-9-13-5-3-2-4-6-13)37-12-15-17(31)21(22,23)18(38-15)29-8-7-16(24)27-20(29)32/h2-8,10,15,17-18,31H,9,11-12H2,1H3,(H,26,35)(H2,24,27,32)/t15-,17-,18-,39?/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 571.43 g/mol, XLogP of 1.49, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 134563463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).