propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H27N6O10P — CID 122384731

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122384731) has the molecular formula C21H27N6O10P and a molecular weight of 554.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122384731
• Molecular Formula: C21H27N6O10P
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2c(N=[N+]=[N-])cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C21H27N6O10P/c1-11(2)35-20(31)12(3)25-38(33,37-13-7-5-4-6-8-13)34-10-14-17(29)18(30)19(36-14)27-15(24-26-22)9-16(28)23-21(27)32/h4-9,11-12,14,17-19,29-30H,10H2,1-3H3,(H,25,33)(H,23,28,32)/t12-,14+,17+,18+,19+,38?/m0/s1
• InChIKey: ROPDSRXYQNSTBQ-BJHUDCPJSA-N
• XLogP: 1.23
• 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	1.23
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 propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122384731) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2c(N=[N+]=[N-])cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ROPDSRXYQNSTBQ-BJHUDCPJSA-N. The full InChI is InChI=1S/C21H27N6O10P/c1-11(2)35-20(31)12(3)25-38(33,37-13-7-5-4-6-8-13)34-10-14-17(29)18(30)19(36-14)27-15(24-26-22)9-16(28)23-21(27)32/h4-9,11-12,14,17-19,29-30H,10H2,1-3H3,(H,25,33)(H,23,28,32)/t12-,14+,17+,18+,19+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.45 g/mol, XLogP of 1.23, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-azido-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122384731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).