methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate

C22H28N7O9PS — CID 11814005

About methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate

methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate (PubChem CID 11814005) has the molecular formula C22H28N7O9PS and a molecular weight of 597.55 g/mol. Its IUPAC name is methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate
• PubChem CID: 11814005
• Molecular Formula: C22H28N7O9PS
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.14
• IUPAC Name: methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NP(=S)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1)C(C)C
• InChI: InChI=1S/C22H28N7O9PS/c1-12(2)19(21(31)35-4)26-39(40,38-15-7-5-14(6-8-15)29(33)34)36-11-17-16(25-27-23)9-18(37-17)28-10-13(3)20(30)24-22(28)32/h5-8,10,12,16-19H,9,11H2,1-4H3,(H,26,40)(H,24,30,32)/t16-,17+,18+,19?,39?/m0/s1
• InChIKey: IYIOZTVFRVIBAG-YIAMRRMHSA-N
• XLogP: 2.83
• TPSA: 212.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate (CID 11814005) is methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate is COC(=O)C(NP(=S)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1)C(C)C.

What is the InChIKey of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate?

The InChIKey is IYIOZTVFRVIBAG-YIAMRRMHSA-N. The full InChI is InChI=1S/C22H28N7O9PS/c1-12(2)19(21(31)35-4)26-39(40,38-15-7-5-14(6-8-15)29(33)34)36-11-17-16(25-27-23)9-18(37-17)28-10-13(3)20(30)24-22(28)32/h5-8,10,12,16-19H,9,11H2,1-4H3,(H,26,40)(H,24,30,32)/t16-,17+,18+,19?,39?/m0/s1.

What are the key properties of methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate?

methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate has a molecular weight of 597.55 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphinothioyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11814005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).