ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

C21H27N6O10P — CID 91536442

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 91536442) has the molecular formula C21H27N6O10P and a molecular weight of 554.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 91536442
• Molecular Formula: C21H27N6O10P
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.15
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2c(=O)cc[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc(C)cc1
• InChI: InChI=1S/C21H27N6O10P/c1-4-34-19(31)13(3)24-38(33,37-14-7-5-12(2)6-8-14)35-11-21(25-26-22)17(30)16(29)18(36-21)27-15(28)9-10-23-20(27)32/h5-10,13,16-18,29-30H,4,11H2,1-3H3,(H,23,32)(H,24,33)/t13-,16+,17-,18+,21+,38?/m0/s1
• InChIKey: MCPVUGBDXRTGLN-JZCNIYLDSA-N
• XLogP: 0.85
• TPSA: 227.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	0.85
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-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 91536442) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2c(=O)cc[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccc(C)cc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is MCPVUGBDXRTGLN-JZCNIYLDSA-N. The full InChI is InChI=1S/C21H27N6O10P/c1-4-34-19(31)13(3)24-38(33,37-14-7-5-12(2)6-8-14)35-11-21(25-26-22)17(30)16(29)18(36-21)27-15(28)9-10-23-20(27)32/h5-10,13,16-18,29-30H,4,11H2,1-3H3,(H,23,32)(H,24,33)/t13-,16+,17-,18+,21+,38?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 554.45 g/mol, XLogP of 0.85, 11 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-dioxo-1H-pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 91536442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).