[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate

C21H35N3O7 — CID 171378308

About [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate (PubChem CID 171378308) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate.

Molecular Properties

• Compound Name: [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
• PubChem CID: 171378308
• Molecular Formula: C21H35N3O7
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.25
• IUPAC Name: [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C21H35N3O7/c1-2-3-4-5-6-7-8-9-10-11-17(26)31-23-16-12-13-24(21(29)22-16)20-19(28)18(27)15(14-25)30-20/h12-13,15,18-20,25,27-28H,2-11,14H2,1H3,(H,22,23,29)/t15-,18-,19-,20-/m1/s1
• InChIKey: KBTCIRIAAJWVCN-HUYLIWGRSA-N
• XLogP: 1.65
• TPSA: 143.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate?

The IUPAC name of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate (CID 171378308) is [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate.

What is the SMILES notation for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate?

The canonical SMILES for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate is CCCCCCCCCCCC(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate?

The InChIKey is KBTCIRIAAJWVCN-HUYLIWGRSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-2-3-4-5-6-7-8-9-10-11-17(26)31-23-16-12-13-24(21(29)22-16)20-19(28)18(27)15(14-25)30-20/h12-13,15,18-20,25,27-28H,2-11,14H2,1H3,(H,22,23,29)/t15-,18-,19-,20-/m1/s1.

What are the key properties of [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate?

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate has a molecular weight of 441.53 g/mol, XLogP of 1.65, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate is sourced from PubChem (CID 171378308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).