[(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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid

C18H28N3O10P — CID 102478536

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-(1-methoxy-3-methyl-1-oxobutan-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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid (PubChem CID 102478536) has the molecular formula C18H28N3O10P and a molecular weight of 477.41 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-(1-methoxy-3-methyl-1-oxobutan-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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid
• PubChem CID: 102478536
• Molecular Formula: C18H28N3O10P
• Molecular Weight: 477.41 g/mol
• Exact Mass: 477.15
• 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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid
• SMILES: COC(=O)C(NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C
• InChI: InChI=1S/C18H28N3O10P/c1-9(2)12(16(23)27-5)20-32(25,26)28-8-10-13-14(31-18(3,4)30-13)15(29-10)21-7-6-11(22)19-17(21)24/h6-7,9-10,12-15H,8H2,1-5H3,(H,19,22,24)(H2,20,25,26)/t10-,12?,13-,14-,15-/m1/s1
• InChIKey: QYXXRFBFYUESFA-NFBXQBCPSA-N
• XLogP: -0.14
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.41
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1-methoxy-3-methyl-1-oxobutan-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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid (CID 102478536) 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-(1-methoxy-3-methyl-1-oxobutan-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-(1-methoxy-3-methyl-1-oxobutan-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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid is COC(=O)C(NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21)C(C)C.

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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid?

The InChIKey is QYXXRFBFYUESFA-NFBXQBCPSA-N. The full InChI is InChI=1S/C18H28N3O10P/c1-9(2)12(16(23)27-5)20-32(25,26)28-8-10-13-14(31-18(3,4)30-13)15(29-10)21-7-6-11(22)19-17(21)24/h6-7,9-10,12-15H,8H2,1-5H3,(H,19,22,24)(H2,20,25,26)/t10-,12?,13-,14-,15-/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-(1-methoxy-3-methyl-1-oxobutan-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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid has a molecular weight of 477.41 g/mol, XLogP of -0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid is sourced from PubChem (CID 102478536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).