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]-4-sulfanylidene-1,3,5-triazin-2-one

C8H12N3O13P3S — CID 140755954

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]-4-sulfanylidene-1,3,5-triazin-2-one

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]-4-sulfanylidene-1,3,5-triazin-2-one (PubChem CID 140755954) has the molecular formula C8H12N3O13P3S and a molecular weight of 483.18 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]-4-sulfanylidene-1,3,5-triazin-2-one.

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]-4-sulfanylidene-1,3,5-triazin-2-one
• PubChem CID: 140755954
• Molecular Formula: C8H12N3O13P3S
• Molecular Weight: 483.18 g/mol
• Exact Mass: 482.93
• 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]-4-sulfanylidene-1,3,5-triazin-2-one
• SMILES: O=c1[nH]c(=S)ncn1[C@@H]1O[C@H](COP2(=O)OP(=O)(O)OP(=O)(O)O2)C(O)[C@@H]1O
• InChI: InChI=1S/C8H12N3O13P3S/c12-4-3(1-20-27(19)23-25(15,16)22-26(17,18)24-27)21-6(5(4)13)11-2-9-7(28)10-8(11)14/h2-6,12-13H,1H2,(H,15,16)(H,17,18)(H,10,14,28)/t3-,4?,5+,6-/m1/s1
• InChIKey: SGBSTDWWIITPIH-ZPQYLTHOSA-N
• XLogP: -0.69
• TPSA: 228.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.18
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]-4-sulfanylidene-1,3,5-triazin-2-one?

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]-4-sulfanylidene-1,3,5-triazin-2-one (CID 140755954) 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]-4-sulfanylidene-1,3,5-triazin-2-one.

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]-4-sulfanylidene-1,3,5-triazin-2-one?

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]-4-sulfanylidene-1,3,5-triazin-2-one is O=c1[nH]c(=S)ncn1[C@@H]1O[C@H](COP2(=O)OP(=O)(O)OP(=O)(O)O2)C(O)[C@@H]1O.

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]-4-sulfanylidene-1,3,5-triazin-2-one?

The InChIKey is SGBSTDWWIITPIH-ZPQYLTHOSA-N. The full InChI is InChI=1S/C8H12N3O13P3S/c12-4-3(1-20-27(19)23-25(15,16)22-26(17,18)24-27)21-6(5(4)13)11-2-9-7(28)10-8(11)14/h2-6,12-13H,1H2,(H,15,16)(H,17,18)(H,10,14,28)/t3-,4?,5+,6-/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]-4-sulfanylidene-1,3,5-triazin-2-one?

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]-4-sulfanylidene-1,3,5-triazin-2-one has a molecular weight of 483.18 g/mol, XLogP of -0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 14 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]-4-sulfanylidene-1,3,5-triazin-2-one is sourced from PubChem (CID 140755954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).