[[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate

C16H26N2O15P2S — CID 91393136

About [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate

[[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 91393136) has the molecular formula C16H26N2O15P2S and a molecular weight of 580.40 g/mol. Its IUPAC name is [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 91393136
• Molecular Formula: C16H26N2O15P2S
• Molecular Weight: 580.40 g/mol
• Exact Mass: 580.05
• IUPAC Name: [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2OC(CS)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C16H26N2O15P2S/c1-6-17-9(19)2-3-18(6)15-13(23)10(20)7(30-15)4-29-34(25,26)33-35(27,28)32-16-14(24)12(22)11(21)8(5-36)31-16/h2-3,7-8,10-16,20-24,36H,1,4-5H2,(H,17,19)(H,25,26)(H,27,28)/t7-,8?,10+,11-,12+,13?,14?,15-,16-/m1/s1
• InChIKey: QSEVWIOPQVEHNN-UBDYWKLOSA-N
• XLogP: -3.16
• TPSA: 254.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.40
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	9
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 [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate (CID 91393136) is [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2OC(CS)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.

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

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

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

[[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 580.40 g/mol, XLogP of -3.16, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 91393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).