[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H15N2O13P3S2 — CID 88955414

About [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 88955414) has the molecular formula C9H15N2O13P3S2 and a molecular weight of 516.28 g/mol. Its IUPAC name is [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 88955414
• Molecular Formula: C9H15N2O13P3S2
• Molecular Weight: 516.28 g/mol
• Exact Mass: 515.92
• IUPAC Name: [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=S)[nH]c2=S)C(O)C1O
• InChI: InChI=1S/C9H15N2O13P3S2/c12-6-4(3-21-26(17,18)24-27(19,20)23-25(14,15)16)22-8(7(6)13)11-2-1-5(28)10-9(11)29/h1-2,4,6-8,12-13H,3H2,(H,17,18)(H,19,20)(H,10,28,29)(H2,14,15,16)/t4-,6?,7?,8-/m1/s1
• InChIKey: MJWGMFHXYQEFHJ-AYZDMWBASA-N
• XLogP: 0.24
• TPSA: 230.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.28
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 88955414) is [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=S)[nH]c2=S)C(O)C1O.

What is the InChIKey of [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MJWGMFHXYQEFHJ-AYZDMWBASA-N. The full InChI is InChI=1S/C9H15N2O13P3S2/c12-6-4(3-21-26(17,18)24-27(19,20)23-25(14,15)16)22-8(7(6)13)11-2-1-5(28)10-9(11)29/h1-2,4,6-8,12-13H,3H2,(H,17,18)(H,19,20)(H,10,28,29)(H2,14,15,16)/t4-,6?,7?,8-/m1/s1.

What are the key properties of [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 516.28 g/mol, XLogP of 0.24, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 88955414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).