[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate

C20H24N4O7 — CID 167279110

About [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate

[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate (PubChem CID 167279110) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate.

Molecular Properties

• Compound Name: [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate
• PubChem CID: 167279110
• Molecular Formula: C20H24N4O7
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.16
• IUPAC Name: [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(NOC(=O)[C@@H](N)c2ccccc2)nc1=O
• InChI: InChI=1S/C20H24N4O7/c1-20(2)29-15-12(10-25)28-17(16(15)30-20)24-9-8-13(22-19(24)27)23-31-18(26)14(21)11-6-4-3-5-7-11/h3-9,12,14-17,25H,10,21H2,1-2H3,(H,22,23,27)/t12-,14+,15-,16-,17-/m1/s1
• InChIKey: XXIWZHQDZPJGSI-GWZLXJJCSA-N
• XLogP: 0.22
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate (CID 167279110) is [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate.

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

The canonical SMILES for [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(NOC(=O)[C@@H](N)c2ccccc2)nc1=O.

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

The InChIKey is XXIWZHQDZPJGSI-GWZLXJJCSA-N. The full InChI is InChI=1S/C20H24N4O7/c1-20(2)29-15-12(10-25)28-17(16(15)30-20)24-9-8-13(22-19(24)27)23-31-18(26)14(21)11-6-4-3-5-7-11/h3-9,12,14-17,25H,10,21H2,1-2H3,(H,22,23,27)/t12-,14+,15-,16-,17-/m1/s1.

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

[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate has a molecular weight of 432.43 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate is sourced from PubChem (CID 167279110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).