4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one

C11H18N3O13P3 — CID 129128555

About 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one

4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one (PubChem CID 129128555) has the molecular formula C11H18N3O13P3 and a molecular weight of 493.20 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one
• PubChem CID: 129128555
• Molecular Formula: C11H18N3O13P3
• Molecular Weight: 493.20 g/mol
• Exact Mass: 493.01
• IUPAC Name: 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one
• SMILES: CCc1cn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)C2O)c(=O)nc1N
• InChI: InChI=1S/C11H18N3O13P3/c1-2-5-3-14(11(17)13-9(5)12)10-8(16)7(15)6(24-10)4-23-30(22)26-28(18,19)25-29(20,21)27-30/h3,6-8,10,15-16H,2,4H2,1H3,(H,18,19)(H,20,21)(H2,12,13,17)/t6-,7?,8?,10-/m1/s1
• InChIKey: BAEWLDZVPAZJCR-NPDIDSPYSA-N
• XLogP: -0.60
• TPSA: 239.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.20
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one (CID 129128555) is 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one is CCc1cn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)C2O)c(=O)nc1N.

What is the InChIKey of 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one?

The InChIKey is BAEWLDZVPAZJCR-NPDIDSPYSA-N. The full InChI is InChI=1S/C11H18N3O13P3/c1-2-5-3-14(11(17)13-9(5)12)10-8(16)7(15)6(24-10)4-23-30(22)26-28(18,19)25-29(20,21)27-30/h3,6-8,10,15-16H,2,4H2,1H3,(H,18,19)(H,20,21)(H2,12,13,17)/t6-,7?,8?,10-/m1/s1.

What are the key properties of 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one?

4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one has a molecular weight of 493.20 g/mol, XLogP of -0.60, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethylpyrimidin-2-one is sourced from PubChem (CID 129128555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).