[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid

C14H20F2N5O9P — CID 139373141

About [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid

[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid (PubChem CID 139373141) has the molecular formula C14H20F2N5O9P and a molecular weight of 471.31 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid
• PubChem CID: 139373141
• Molecular Formula: C14H20F2N5O9P
• Molecular Weight: 471.31 g/mol
• Exact Mass: 471.10
• IUPAC Name: [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid
• SMILES: CNC(=O)[C@H](C)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NC(=O)O)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C14H20F2N5O9P/c1-6(10(23)17-2)20-31(27,28)29-5-7-9(22)14(15,16)11(30-7)21-4-3-8(18-12(21)24)19-13(25)26/h3-4,6-7,9,11,22H,5H2,1-2H3,(H,17,23)(H,25,26)(H,18,19,24)(H2,20,27,28)/t6-,7+,9+,11+/m0/s1
• InChIKey: RWYBLXJXUKVGKD-NONSRLQASA-N
• XLogP: -0.93
• TPSA: 201.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.31
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid?

The IUPAC name of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid (CID 139373141) is [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid?

The canonical SMILES for [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid is CNC(=O)[C@H](C)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NC(=O)O)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid?

The InChIKey is RWYBLXJXUKVGKD-NONSRLQASA-N. The full InChI is InChI=1S/C14H20F2N5O9P/c1-6(10(23)17-2)20-31(27,28)29-5-7-9(22)14(15,16)11(30-7)21-4-3-8(18-12(21)24)19-13(25)26/h3-4,6-7,9,11,22H,5H2,1-2H3,(H,17,23)(H,25,26)(H,18,19,24)(H2,20,27,28)/t6-,7+,9+,11+/m0/s1.

What are the key properties of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid?

[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid has a molecular weight of 471.31 g/mol, XLogP of -0.93, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 139373141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).