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

C16H25N2O15P2S- — CID 90838105

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

[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (PubChem CID 90838105) has the molecular formula C16H25N2O15P2S- and a molecular weight of 579.39 g/mol. Its IUPAC name is [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
• PubChem CID: 90838105
• Molecular Formula: C16H25N2O15P2S-
• Molecular Weight: 579.39 g/mol
• Exact Mass: 579.05
• IUPAC Name: [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])O[C@H]2OC(CO)[C@@H](O)[C@H](S)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C16H26N2O15P2S/c1-6-17-9(20)2-3-18(6)15-12(23)10(21)8(30-15)5-29-34(25,26)33-35(27,28)32-16-13(24)14(36)11(22)7(4-19)31-16/h2-3,7-8,10-16,19,21-24,36H,1,4-5H2,(H,17,20)(H,25,26)(H,27,28)/p-1/t7?,8-,10?,11-,12+,13?,14+,15-,16-/m1/s1
• InChIKey: UMDPQJSOEUBPCJ-SYRKOSLPSA-M
• XLogP: -3.79
• TPSA: 257.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.39
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (CID 90838105) is [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

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

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

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

The InChIKey is UMDPQJSOEUBPCJ-SYRKOSLPSA-M. The full InChI is InChI=1S/C16H26N2O15P2S/c1-6-17-9(20)2-3-18(6)15-12(23)10(21)8(30-15)5-29-34(25,26)33-35(27,28)32-16-13(24)14(36)11(22)7(4-19)31-16/h2-3,7-8,10-16,19,21-24,36H,1,4-5H2,(H,17,20)(H,25,26)(H,27,28)/p-1/t7?,8-,10?,11-,12+,13?,14+,15-,16-/m1/s1.

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

[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate has a molecular weight of 579.39 g/mol, XLogP of -3.79, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 90838105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).