[(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C17H27N3O6PS2+ — CID 121428097

About [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 121428097) has the molecular formula C17H27N3O6PS2+ and a molecular weight of 464.53 g/mol. Its IUPAC name is [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• PubChem CID: 121428097
• Molecular Formula: C17H27N3O6PS2+
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.11
• IUPAC Name: [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• SMILES: Cc1cn([C@H]2O[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)C(O)[C@H]2C)c(=S)[nH]c1=S
• InChI: InChI=1S/C17H26N3O6PS2/c1-8(2)25-16(22)11(5)19-27(23)24-7-12-13(21)10(4)15(26-12)20-6-9(3)14(28)18-17(20)29/h6,8,10-13,15,21H,7H2,1-5H3,(H-,18,19,23,28,29)/p+1/t10-,11+,12+,13?,15+/m1/s1
• InChIKey: GPGLSSOXWYQKHC-OPXRSVLGSA-O
• XLogP: 3.08
• TPSA: 114.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The IUPAC name of [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 121428097) is [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

What is the SMILES notation for [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The canonical SMILES for [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is Cc1cn([C@H]2O[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)C(O)[C@H]2C)c(=S)[nH]c1=S.

What is the InChIKey of [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The InChIKey is GPGLSSOXWYQKHC-OPXRSVLGSA-O. The full InChI is InChI=1S/C17H26N3O6PS2/c1-8(2)25-16(22)11(5)19-27(23)24-7-12-13(21)10(4)15(26-12)20-6-9(3)14(28)18-17(20)29/h6,8,10-13,15,21H,7H2,1-5H3,(H-,18,19,23,28,29)/p+1/t10-,11+,12+,13?,15+/m1/s1.

What are the key properties of [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

[(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 464.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 121428097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).