[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate

C17H27N2O14P2S- — CID 59047282

About [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate

[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate (PubChem CID 59047282) has the molecular formula C17H27N2O14P2S- and a molecular weight of 577.42 g/mol. Its IUPAC name is [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
• PubChem CID: 59047282
• Molecular Formula: C17H27N2O14P2S-
• Molecular Weight: 577.42 g/mol
• Exact Mass: 577.07
• IUPAC Name: [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
• SMILES: C=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])O[C@@H]2OC(CO)[C@H](S)[C@H](O)C2O)O1
• InChI: InChI=1S/C17H28N2O14P2S/c1-7-4-19(8(2)18-16(7)24)12-3-9(21)11(30-12)6-29-34(25,26)33-35(27,28)32-17-14(23)13(22)15(36)10(5-20)31-17/h4,9-15,17,20-23,36H,2-3,5-6H2,1H3,(H,18,24)(H,25,26)(H,27,28)/p-1/t9-,10?,11-,12-,13-,14?,15+,17+/m1/s1
• InChIKey: LMLCADGFMAEAEN-MNEHNLEOSA-M
• XLogP: -2.37
• TPSA: 236.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

The IUPAC name of [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate (CID 59047282) is [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate.

What is the SMILES notation for [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

The canonical SMILES for [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate is C=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])O[C@@H]2OC(CO)[C@H](S)[C@H](O)C2O)O1.

What is the InChIKey of [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

The InChIKey is LMLCADGFMAEAEN-MNEHNLEOSA-M. The full InChI is InChI=1S/C17H28N2O14P2S/c1-7-4-19(8(2)18-16(7)24)12-3-9(21)11(30-12)6-29-34(25,26)33-35(27,28)32-17-14(23)13(22)15(36)10(5-20)31-17/h4,9-15,17,20-23,36H,2-3,5-6H2,1H3,(H,18,24)(H,25,26)(H,27,28)/p-1/t9-,10?,11-,12-,13-,14?,15+,17+/m1/s1.

What are the key properties of [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate has a molecular weight of 577.42 g/mol, XLogP of -2.37, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate is sourced from PubChem (CID 59047282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).