[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate

C18H27N5O8 — CID 167279149

About [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate

[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate (PubChem CID 167279149) has the molecular formula C18H27N5O8 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate
• PubChem CID: 167279149
• Molecular Formula: C18H27N5O8
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.19
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate
• SMILES: C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@@H](C)N)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C18H27N5O8/c1-8(19)15(24)27-7-10-12-13(30-18(3,4)29-12)14(28-10)23-6-5-11(21-17(23)26)22-31-16(25)9(2)20/h5-6,8-10,12-14H,7,19-20H2,1-4H3,(H,21,22,26)/t8-,9+,10+,12+,13+,14+/m0/s1
• InChIKey: XNIIYMMUXWAACT-STSKEMDZSA-N
• XLogP: -1.23
• TPSA: 179.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate (CID 167279149) is [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate.

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

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@@H](C)N)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate?

The InChIKey is XNIIYMMUXWAACT-STSKEMDZSA-N. The full InChI is InChI=1S/C18H27N5O8/c1-8(19)15(24)27-7-10-12-13(30-18(3,4)29-12)14(28-10)23-6-5-11(21-17(23)26)22-31-16(25)9(2)20/h5-6,8-10,12-14H,7,19-20H2,1-4H3,(H,21,22,26)/t8-,9+,10+,12+,13+,14+/m0/s1.

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

[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate has a molecular weight of 441.44 g/mol, XLogP of -1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 167279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).