5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

C14H20N2O6 — CID 135323079

About 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 135323079) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
• PubChem CID: 135323079
• Molecular Formula: C14H20N2O6
• Molecular Weight: 312.32 g/mol
• Exact Mass: 312.13
• IUPAC Name: 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
• SMILES: CC1(C#CCCO)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
• InChI: InChI=1S/C14H20N2O6/c1-14(4-2-3-5-17)8-16(13(21)15-12(14)20)11-6-9(19)10(7-18)22-11/h9-11,17-19H,3,5-8H2,1H3,(H,15,20,21)/t9-,10+,11+,14?/m0/s1
• InChIKey: PSDISYMUCIHOEY-XBZGWKTJSA-N
• XLogP: -1.60
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.32
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

The IUPAC name of 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (CID 135323079) is 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is CC1(C#CCCO)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.

What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

The InChIKey is PSDISYMUCIHOEY-XBZGWKTJSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-14(4-2-3-5-17)8-16(13(21)15-12(14)20)11-6-9(19)10(7-18)22-11/h9-11,17-19H,3,5-8H2,1H3,(H,15,20,21)/t9-,10+,11+,14?/m0/s1.

What are the key properties of 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 312.32 g/mol, XLogP of -1.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 135323079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).