propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate

C22H30N3O9PS — CID 56947769

About propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 56947769) has the molecular formula C22H30N3O9PS and a molecular weight of 545.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 56947769
• Molecular Formula: C22H30N3O9PS
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.16
• IUPAC Name: propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate
• SMILES: [2H]C([2H])(OP(=S)(NC(C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)/t14?,16-,18-,20-,22-,35?/m1/s1/i12D2
• InChIKey: XFJMOMBVBMXWCV-IZBZGPSPSA-N
• XLogP: 0.80
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate (CID 56947769) is propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate is [2H]C([2H])(OP(=S)(NC(C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is XFJMOMBVBMXWCV-IZBZGPSPSA-N. The full InChI is InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)/t14?,16-,18-,20-,22-,35?/m1/s1/i12D2.

What are the key properties of propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 545.55 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 56947769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).