ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

C23H32N7O9P — CID 45267431

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 45267431) has the molecular formula C23H32N7O9P and a molecular weight of 581.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 45267431
• Molecular Formula: C23H32N7O9P
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.20
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H32N7O9P/c1-4-36-21(33)16(12-14(2)3)27-40(35,39-15-8-6-5-7-9-15)37-13-23(28-29-25)19(32)18(31)20(38-23)30-11-10-17(24)26-22(30)34/h5-11,14,16,18-20,31-32H,4,12-13H2,1-3H3,(H,27,35)(H2,24,26,34)/t16-,18+,19-,20+,23+,40?/m0/s1
• InChIKey: SEVLVXFTJSEQFI-LJEGCQLHSA-N
• XLogP: 1.85
• TPSA: 233.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 45267431) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is SEVLVXFTJSEQFI-LJEGCQLHSA-N. The full InChI is InChI=1S/C23H32N7O9P/c1-4-36-21(33)16(12-14(2)3)27-40(35,39-15-8-6-5-7-9-15)37-13-23(28-29-25)19(32)18(31)20(38-23)30-11-10-17(24)26-22(30)34/h5-11,14,16,18-20,31-32H,4,12-13H2,1-3H3,(H,27,35)(H2,24,26,34)/t16-,18+,19-,20+,23+,40?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 581.52 g/mol, XLogP of 1.85, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 45267431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).