1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione

C9H14N3O14P3 — CID 153424249

About 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione

1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione (PubChem CID 153424249) has the molecular formula C9H14N3O14P3 and a molecular weight of 481.14 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione
• PubChem CID: 153424249
• Molecular Formula: C9H14N3O14P3
• Molecular Weight: 481.14 g/mol
• Exact Mass: 480.97
• IUPAC Name: 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione
• SMILES: Cn1c(=O)ncn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)[C@@H]2O)c1=O
• InChI: InChI=1S/C9H14N3O14P3/c1-11-8(15)10-3-12(9(11)16)7-6(14)5(13)4(23-7)2-22-29(21)25-27(17,18)24-28(19,20)26-29/h3-7,13-14H,2H2,1H3,(H,17,18)(H,19,20)/t4-,5?,6+,7-/m1/s1
• InChIKey: BJLBKHJCMDUCMA-ZFGFBIEISA-N
• XLogP: -2.05
• TPSA: 235.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.14
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione?

The IUPAC name of 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione (CID 153424249) is 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione is Cn1c(=O)ncn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)[C@@H]2O)c1=O.

What is the InChIKey of 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione?

The InChIKey is BJLBKHJCMDUCMA-ZFGFBIEISA-N. The full InChI is InChI=1S/C9H14N3O14P3/c1-11-8(15)10-3-12(9(11)16)7-6(14)5(13)4(23-7)2-22-29(21)25-27(17,18)24-28(19,20)26-29/h3-7,13-14H,2H2,1H3,(H,17,18)(H,19,20)/t4-,5?,6+,7-/m1/s1.

What are the key properties of 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione?

1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione has a molecular weight of 481.14 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-methyl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 153424249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).