methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate

C24H33N6O9P — CID 90300263

About methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate (PubChem CID 90300263) has the molecular formula C24H33N6O9P and a molecular weight of 580.54 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 90300263
• Molecular Formula: C24H33N6O9P
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.20
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C24H33N6O9P/c1-13(2)16-8-7-14(3)11-17(16)39-40(35,27-15(4)21(33)36-6)37-12-18-20(32)24(5,28-29-25)22(38-18)30-10-9-19(31)26-23(30)34/h7-11,13,15,18,20,22,32H,12H2,1-6H3,(H,27,35)(H,26,31,34)/t15-,18+,20+,22?,24+,40?/m0/s1
• InChIKey: PAKCJMCHWXIWFK-RFQYMQOCSA-N
• XLogP: 2.65
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate (CID 90300263) is methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1cc(C)ccc1C(C)C.

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is PAKCJMCHWXIWFK-RFQYMQOCSA-N. The full InChI is InChI=1S/C24H33N6O9P/c1-13(2)16-8-7-14(3)11-17(16)39-40(35,27-15(4)21(33)36-6)37-12-18-20(32)24(5,28-29-25)22(38-18)30-10-9-19(31)26-23(30)34/h7-11,13,15,18,20,22,32H,12H2,1-6H3,(H,27,35)(H,26,31,34)/t15-,18+,20+,22?,24+,40?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 580.54 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 90300263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).