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

C23H30ClN6O10P — CID 90714924

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

ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 90714924) has the molecular formula C23H30ClN6O10P and a molecular weight of 616.95 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 90714924
• Molecular Formula: C23H30ClN6O10P
• Molecular Weight: 616.95 g/mol
• Exact Mass: 616.14
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C23H30ClN6O10P/c1-4-37-21(34)16(11-13(2)3)27-41(36,40-15-7-5-14(24)6-8-15)38-12-23(28-29-25)19(33)18(32)20(39-23)30-10-9-17(31)26-22(30)35/h5-10,13,16,18-20,32-33H,4,11-12H2,1-3H3,(H,27,36)(H,26,31,35)/t16-,18+,19-,20+,23+,41?/m0/s1
• InChIKey: XVENGYOVOBDANC-YITLGEGRSA-N
• XLogP: 2.22
• TPSA: 227.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.95
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate (CID 90714924) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1.

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

The InChIKey is XVENGYOVOBDANC-YITLGEGRSA-N. The full InChI is InChI=1S/C23H30ClN6O10P/c1-4-37-21(34)16(11-13(2)3)27-41(36,40-15-7-5-14(24)6-8-15)38-12-23(28-29-25)19(33)18(32)20(39-23)30-10-9-17(31)26-22(30)35/h5-10,13,16,18-20,32-33H,4,11-12H2,1-3H3,(H,27,36)(H,26,31,35)/t16-,18+,19-,20+,23+,41?/m0/s1.

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

ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 616.95 g/mol, XLogP of 2.22, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 90714924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).