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

C24H33N4O9P — CID 122551556

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

propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122551556) has the molecular formula C24H33N4O9P and a molecular weight of 552.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122551556
• Molecular Formula: C24H33N4O9P
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
• InChI: InChI=1S/C24H33N4O9P/c1-14(2)33-22(29)15(3)27-38(31,37-16-9-7-6-8-10-16)32-13-17-19-20(36-24(4,5)35-19)21(34-17)28-12-11-18(25)26-23(28)30/h6-12,14-15,17,19-21H,13H2,1-5H3,(H,27,31)(H2,25,26,30)/t15-,17+,19+,20+,21+,38?/m0/s1
• InChIKey: KIHUSWUAPVUOOZ-SGTHQLBNSA-N
• XLogP: 2.38
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122551556) is propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1.

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

The InChIKey is KIHUSWUAPVUOOZ-SGTHQLBNSA-N. The full InChI is InChI=1S/C24H33N4O9P/c1-14(2)33-22(29)15(3)27-38(31,37-16-9-7-6-8-10-16)32-13-17-19-20(36-24(4,5)35-19)21(34-17)28-12-11-18(25)26-23(28)30/h6-12,14-15,17,19-21H,13H2,1-5H3,(H,27,31)(H2,25,26,30)/t15-,17+,19+,20+,21+,38?/m0/s1.

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

propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 552.52 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122551556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).