[(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid

C16H24N3O11P — CID 102478537

About [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid

[(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid (PubChem CID 102478537) has the molecular formula C16H24N3O11P and a molecular weight of 465.35 g/mol. Its IUPAC name is [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid.

Molecular Properties

• Compound Name: [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid
• PubChem CID: 102478537
• Molecular Formula: C16H24N3O11P
• Molecular Weight: 465.35 g/mol
• Exact Mass: 465.11
• IUPAC Name: [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid
• SMILES: COC(=O)C(CO)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C16H24N3O11P/c1-16(2)29-11-9(7-27-31(24,25)18-8(6-20)14(22)26-3)28-13(12(11)30-16)19-5-4-10(21)17-15(19)23/h4-5,8-9,11-13,20H,6-7H2,1-3H3,(H,17,21,23)(H2,18,24,25)/t8?,9-,11-,12-,13-/m1/s1
• InChIKey: LBKNNDJVTXSFQR-CERRTDSGSA-N
• XLogP: -1.81
• TPSA: 187.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	-1.81
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 [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

The IUPAC name of [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid (CID 102478537) is [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid.

What is the SMILES notation for [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

The canonical SMILES for [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid is COC(=O)C(CO)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

The InChIKey is LBKNNDJVTXSFQR-CERRTDSGSA-N. The full InChI is InChI=1S/C16H24N3O11P/c1-16(2)29-11-9(7-27-31(24,25)18-8(6-20)14(22)26-3)28-13(12(11)30-16)19-5-4-10(21)17-15(19)23/h4-5,8-9,11-13,20H,6-7H2,1-3H3,(H,17,21,23)(H2,18,24,25)/t8?,9-,11-,12-,13-/m1/s1.

What are the key properties of [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

[(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid has a molecular weight of 465.35 g/mol, XLogP of -1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid is sourced from PubChem (CID 102478537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).