2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H37FN5O8P — CID 167623495

About 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167623495) has the molecular formula C27H37FN5O8P and a molecular weight of 609.59 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167623495
• Molecular Formula: C27H37FN5O8P
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.24
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(NO)nc(C)nc32)[C@H](F)C1O)Oc1ccccc1
• InChI: InChI=1S/C27H37FN5O8P/c1-5-18(6-2)14-38-27(35)16(3)32-42(37,41-19-10-8-7-9-11-19)39-15-21-23(34)22(28)26(40-21)33-13-12-20-24(31-36)29-17(4)30-25(20)33/h7-13,16,18,21-23,26,34,36H,5-6,14-15H2,1-4H3,(H,32,37)(H,29,30,31)/t16-,21+,22+,23?,26+,42?/m0/s1
• InChIKey: ZHZWFDQBLNYBTA-OLUKZZRCSA-N
• XLogP: 4.30
• TPSA: 166.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 167623495) is 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(NO)nc(C)nc32)[C@H](F)C1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZHZWFDQBLNYBTA-OLUKZZRCSA-N. The full InChI is InChI=1S/C27H37FN5O8P/c1-5-18(6-2)14-38-27(35)16(3)32-42(37,41-19-10-8-7-9-11-19)39-15-21-23(34)22(28)26(40-21)33-13-12-20-24(31-36)29-17(4)30-25(20)33/h7-13,16,18,21-23,26,34,36H,5-6,14-15H2,1-4H3,(H,32,37)(H,29,30,31)/t16-,21+,22+,23?,26+,42?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 609.59 g/mol, XLogP of 4.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,4R,5R)-4-fluoro-3-hydroxy-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167623495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).