(2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide

C15H26N6O5 — CID 22899181

About (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide

(2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide (PubChem CID 22899181) has the molecular formula C15H26N6O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide
• PubChem CID: 22899181
• Molecular Formula: C15H26N6O5
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.20
• IUPAC Name: (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C15H26N6O5/c16-5-2-1-3-8(17)13(24)20-11-12(23)9(7-22)26-14(11)21-6-4-10(18)19-15(21)25/h4,6,8-9,11-12,14,22-23H,1-3,5,7,16-17H2,(H,20,24)(H2,18,19,25)/t8-,9+,11+,12+,14+/m0/s1
• InChIKey: MCZKLAWWMDRLAV-XKYXEJCGSA-N
• XLogP: -2.98
• TPSA: 191.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide (CID 22899181) is (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide is NCCCC[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide?

The InChIKey is MCZKLAWWMDRLAV-XKYXEJCGSA-N. The full InChI is InChI=1S/C15H26N6O5/c16-5-2-1-3-8(17)13(24)20-11-12(23)9(7-22)26-14(11)21-6-4-10(18)19-15(21)25/h4,6,8-9,11-12,14,22-23H,1-3,5,7,16-17H2,(H,20,24)(H2,18,19,25)/t8-,9+,11+,12+,14+/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide?

(2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide has a molecular weight of 370.41 g/mol, XLogP of -2.98, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide is sourced from PubChem (CID 22899181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).