hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate

C16H27N3O7 — CID 152780389

About hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate

hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate (PubChem CID 152780389) has the molecular formula C16H27N3O7 and a molecular weight of 373.41 g/mol. Its IUPAC name is hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
• PubChem CID: 152780389
• Molecular Formula: C16H27N3O7
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.18
• IUPAC Name: hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
• SMILES: CCCCCCOC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
• InChI: InChI=1S/C16H27N3O7/c1-2-3-4-5-8-25-14(23)16(17)6-7-19(15(24)18-16)13-12(22)11(21)10(9-20)26-13/h6-7,10-13,20-22H,2-5,8-9,17H2,1H3,(H,18,24)/t10-,11-,12-,13-,16?/m1/s1
• InChIKey: QXHOURZGPBKDOG-QLJSRWMYSA-N
• XLogP: -1.26
• TPSA: 154.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?

The IUPAC name of hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate (CID 152780389) is hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate.

What is the SMILES notation for hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?

The canonical SMILES for hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate is CCCCCCOC(=O)C1(N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.

What is the InChIKey of hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?

The InChIKey is QXHOURZGPBKDOG-QLJSRWMYSA-N. The full InChI is InChI=1S/C16H27N3O7/c1-2-3-4-5-8-25-14(23)16(17)6-7-19(15(24)18-16)13-12(22)11(21)10(9-20)26-13/h6-7,10-13,20-22H,2-5,8-9,17H2,1H3,(H,18,24)/t10-,11-,12-,13-,16?/m1/s1.

What are the key properties of hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate?

hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate has a molecular weight of 373.41 g/mol, XLogP of -1.26, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 152780389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).