azanium methyl (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-oxidophosphinothioyl]amino]propanoate

C16H27N4O9PS — CID 10896154

About azanium methyl (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-oxidophosphinothioyl]amino]propanoate

azanium methyl (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-oxidophosphinothioyl]amino]propanoate (PubChem CID 10896154) has the molecular formula C16H27N4O9PS and a molecular weight of 482.45 g/mol. Its IUPAC name is azanium methyl (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-oxidophosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: azanium methyl (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-oxidophosphinothioyl]amino]propanoate
• PubChem CID: 10896154
• Molecular Formula: C16H27N4O9PS
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.12
• IUPAC Name: azanium methyl (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-oxidophosphinothioyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP([O-])(=S)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.[NH4+]
• InChI: InChI=1S/C16H24N3O9PS.H3N/c1-8(14(21)24-4)18-29(23,30)25-7-9-11-12(28-16(2,3)27-11)13(26-9)19-6-5-10(20)17-15(19)22;/h5-6,8-9,11-13H,7H2,1-4H3,(H,17,20,22)(H2,18,23,30);1H3/t8-,9+,11+,12+,13+,29?;/m0./s1
• InChIKey: SEICAAMUTZRLJD-SOZCFXHXSA-N
• XLogP: -0.92
• TPSA: 189.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	3
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 azanium methyl (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-oxidophosphinothioyl]amino]propanoate?

The IUPAC name of azanium methyl (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-oxidophosphinothioyl]amino]propanoate (CID 10896154) is azanium methyl (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-oxidophosphinothioyl]amino]propanoate.

What is the SMILES notation for azanium methyl (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-oxidophosphinothioyl]amino]propanoate?

The canonical SMILES for azanium methyl (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-oxidophosphinothioyl]amino]propanoate is COC(=O)[C@H](C)NP([O-])(=S)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.[NH4+].

What is the InChIKey of azanium methyl (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-oxidophosphinothioyl]amino]propanoate?

The InChIKey is SEICAAMUTZRLJD-SOZCFXHXSA-N. The full InChI is InChI=1S/C16H24N3O9PS.H3N/c1-8(14(21)24-4)18-29(23,30)25-7-9-11-12(28-16(2,3)27-11)13(26-9)19-6-5-10(20)17-15(19)22;/h5-6,8-9,11-13H,7H2,1-4H3,(H,17,20,22)(H2,18,23,30);1H3/t8-,9+,11+,12+,13+,29?;/m0./s1.

What are the key properties of azanium methyl (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-oxidophosphinothioyl]amino]propanoate?

azanium methyl (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-oxidophosphinothioyl]amino]propanoate has a molecular weight of 482.45 g/mol, XLogP of -0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azanium methyl (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-oxidophosphinothioyl]amino]propanoate is sourced from PubChem (CID 10896154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).