1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H27N4O20P3S2 — CID 87375947

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87375947) has the molecular formula C18H27N4O20P3S2 and a molecular weight of 776.48 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87375947
• Molecular Formula: C18H27N4O20P3S2
• Molecular Weight: 776.48 g/mol
• Exact Mass: 775.99
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](C(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C9H15N2O15P3S.C9H12N2O5S/c12-4-5(13)7(11-2-1-3(30)10-9(11)15)23-6(4)8(14)24-28(19,20)26-29(21,22)25-27(16,17)18;12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4-8,12-14H,(H,19,20)(H,21,22)(H,10,15,30)(H2,16,17,18);1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,5+,6-,7+,8?;4-,6-,7-,8-/m01/s1
• InChIKey: XMMGWHCENPEJGH-WNGKAKEQSA-N
• XLogP: -3.30
• TPSA: 375.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.48
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87375947) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](C(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XMMGWHCENPEJGH-WNGKAKEQSA-N. The full InChI is InChI=1S/C9H15N2O15P3S.C9H12N2O5S/c12-4-5(13)7(11-2-1-3(30)10-9(11)15)23-6(4)8(14)24-28(19,20)26-29(21,22)25-27(16,17)18;12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4-8,12-14H,(H,19,20)(H,21,22)(H,10,15,30)(H2,16,17,18);1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,5+,6-,7+,8?;4-,6-,7-,8-/m01/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 776.48 g/mol, XLogP of -3.30, 10 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87375947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).