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

C22H29N6O9PS — CID 56961181

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

propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate (PubChem CID 56961181) has the molecular formula C22H29N6O9PS and a molecular weight of 584.55 g/mol. Its IUPAC name is propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate
• PubChem CID: 56961181
• Molecular Formula: C22H29N6O9PS
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.15
• IUPAC Name: propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate
• SMILES: CC(CC(=O)OC(C)C)NP(=S)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29N6O9PS/c1-13(2)35-17(30)11-14(3)25-38(39,37-15-7-5-4-6-8-15)34-12-22(26-27-23)19(32)18(31)20(36-22)28-10-9-16(29)24-21(28)33/h4-10,13-14,18-20,31-32H,11-12H2,1-3H3,(H,25,39)(H,24,29,33)/t14?,18-,19+,20-,22-,38?/m1/s1
• InChIKey: WOAXRMMHEISKIS-NKXVYTNJSA-N
• XLogP: 1.43
• TPSA: 210.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	1.43
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 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate?

The IUPAC name of propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate (CID 56961181) is propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate.

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

The canonical SMILES for propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate is CC(CC(=O)OC(C)C)NP(=S)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is WOAXRMMHEISKIS-NKXVYTNJSA-N. The full InChI is InChI=1S/C22H29N6O9PS/c1-13(2)35-17(30)11-14(3)25-38(39,37-15-7-5-4-6-8-15)34-12-22(26-27-23)19(32)18(31)20(36-22)28-10-9-16(29)24-21(28)33/h4-10,13-14,18-20,31-32H,11-12H2,1-3H3,(H,25,39)(H,24,29,33)/t14?,18-,19+,20-,22-,38?/m1/s1.

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

propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate has a molecular weight of 584.55 g/mol, XLogP of 1.43, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]butanoate is sourced from PubChem (CID 56961181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).