6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one

C21H25F2N4O8P — CID 118008620

About 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one

6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one (PubChem CID 118008620) has the molecular formula C21H25F2N4O8P and a molecular weight of 530.42 g/mol. Its IUPAC name is 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one
• PubChem CID: 118008620
• Molecular Formula: C21H25F2N4O8P
• Molecular Weight: 530.42 g/mol
• Exact Mass: 530.14
• IUPAC Name: 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one
• SMILES: Nc1[nH]c(=O)ncc1[C@H]1O[C@H](COP(=O)(NC2CCCCOC2=O)Oc2ccccc2)[C@@H](O)C1(F)F
• InChI: InChI=1S/C21H25F2N4O8P/c22-21(23)16(28)15(34-17(21)13-10-25-20(30)26-18(13)24)11-33-36(31,35-12-6-2-1-3-7-12)27-14-8-4-5-9-32-19(14)29/h1-3,6-7,10,14-17,28H,4-5,8-9,11H2,(H,27,31)(H3,24,25,26,30)/t14?,15-,16-,17-,36?/m1/s1
• InChIKey: IEWZDMZTQJYSNZ-NINAGYPPSA-N
• XLogP: 1.68
• TPSA: 175.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one?

The IUPAC name of 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one (CID 118008620) is 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one.

What is the SMILES notation for 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one?

The canonical SMILES for 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one is Nc1[nH]c(=O)ncc1[C@H]1O[C@H](COP(=O)(NC2CCCCOC2=O)Oc2ccccc2)[C@@H](O)C1(F)F.

What is the InChIKey of 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one?

The InChIKey is IEWZDMZTQJYSNZ-NINAGYPPSA-N. The full InChI is InChI=1S/C21H25F2N4O8P/c22-21(23)16(28)15(34-17(21)13-10-25-20(30)26-18(13)24)11-33-36(31,35-12-6-2-1-3-7-12)27-14-8-4-5-9-32-19(14)29/h1-3,6-7,10,14-17,28H,4-5,8-9,11H2,(H,27,31)(H3,24,25,26,30)/t14?,15-,16-,17-,36?/m1/s1.

What are the key properties of 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one?

6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one has a molecular weight of 530.42 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxepan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 118008620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).