ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate

C20H32N3O9PS — CID 71653684

About ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate

ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate (PubChem CID 71653684) has the molecular formula C20H32N3O9PS and a molecular weight of 521.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 71653684
• Molecular Formula: C20H32N3O9PS
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.16
• IUPAC Name: ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21)OC(C)C
• InChI: InChI=1S/C20H32N3O9PS/c1-7-27-18(25)12(4)22-33(34,32-11(2)3)28-10-13-15-16(31-20(5,6)30-15)17(29-13)23-9-8-14(24)21-19(23)26/h8-9,11-13,15-17H,7,10H2,1-6H3,(H,22,34)(H,21,24,26)/t12-,13+,15+,16+,17+,33?/m0/s1
• InChIKey: CVJTVSZEPQTVQE-HGBLBGQISA-N
• XLogP: 1.16
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
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 ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate (CID 71653684) is ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate is CCOC(=O)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21)OC(C)C.

What is the InChIKey of ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is CVJTVSZEPQTVQE-HGBLBGQISA-N. The full InChI is InChI=1S/C20H32N3O9PS/c1-7-27-18(25)12(4)22-33(34,32-11(2)3)28-10-13-15-16(31-20(5,6)30-15)17(29-13)23-9-8-14(24)21-19(23)26/h8-9,11-13,15-17H,7,10H2,1-6H3,(H,22,34)(H,21,24,26)/t12-,13+,15+,16+,17+,33?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate?

ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 521.53 g/mol, XLogP of 1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-propan-2-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 71653684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).