4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

C14H23N3O6 — CID 90137137

About 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 90137137) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• PubChem CID: 90137137
• Molecular Formula: C14H23N3O6
• Molecular Weight: 329.35 g/mol
• Exact Mass: 329.16
• IUPAC Name: 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• SMILES: CCCCONc1ccn([C@@H]2O[C@H](CO)C(O)[C@@]2(C)O)c(=O)n1
• InChI: InChI=1S/C14H23N3O6/c1-3-4-7-22-16-10-5-6-17(13(20)15-10)12-14(2,21)11(19)9(8-18)23-12/h5-6,9,11-12,18-19,21H,3-4,7-8H2,1-2H3,(H,15,16,20)/t9-,11?,12-,14-/m1/s1
• InChIKey: LTLIWQOSHASTSH-VXYFJCLZSA-N
• XLogP: -0.61
• TPSA: 126.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.35
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 90137137) is 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is CCCCONc1ccn([C@@H]2O[C@H](CO)C(O)[C@@]2(C)O)c(=O)n1.

What is the InChIKey of 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The InChIKey is LTLIWQOSHASTSH-VXYFJCLZSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-3-4-7-22-16-10-5-6-17(13(20)15-10)12-14(2,21)11(19)9(8-18)23-12/h5-6,9,11-12,18-19,21H,3-4,7-8H2,1-2H3,(H,15,16,20)/t9-,11?,12-,14-/m1/s1.

What are the key properties of 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 329.35 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(butoxyamino)-1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90137137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).