1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

C17H28N4O11 — CID 87127757

About 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 87127757) has the molecular formula C17H28N4O11 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
• PubChem CID: 87127757
• Molecular Formula: C17H28N4O11
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.18
• IUPAC Name: 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO.N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H13N3O5.C8H15NO6/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16;1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h1-2,4,6-8,13,15H,3,10H2,(H,11,14,16);2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t4-,6-,7-,8-;5-,6+,7+,8-/m10/s1
• InChIKey: QZXGGDYHPCCCOT-BIXMZREWSA-N
• XLogP: -6.12
• TPSA: 257.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	-6.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

The IUPAC name of 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 87127757) is 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO.N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

The InChIKey is QZXGGDYHPCCCOT-BIXMZREWSA-N. The full InChI is InChI=1S/C9H13N3O5.C8H15NO6/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16;1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h1-2,4,6-8,13,15H,3,10H2,(H,11,14,16);2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t4-,6-,7-,8-;5-,6+,7+,8-/m10/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 464.43 g/mol, XLogP of -6.12, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 87127757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).