ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid

C28H55O29P5S2 — CID 90887121

About ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid

ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid (PubChem CID 90887121) has the molecular formula C28H55O29P5S2 and a molecular weight of 1074.72 g/mol. Its IUPAC name is ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid.

Molecular Properties

• Compound Name: ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid
• PubChem CID: 90887121
• Molecular Formula: C28H55O29P5S2
• Molecular Weight: 1074.72 g/mol
• Exact Mass: 1074.10
• IUPAC Name: ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid
• SMILES: CC.COC1C(O)[C@H](OCC(O)C(O)C(O)COP(C)(=O)O)O[C@@H]1CO.O=CCOP(=O)(O)OC1C(O)[C@H](OP=S)O[C@@H]1CO.O=CCO[C@@H]1O[C@H](CO)C(OP(=O)(O)OP=S)C1O
• InChI: InChI=1S/C12H25O11P.2C7H12O9P2S.C2H6/c1-20-11-8(3-13)23-12(10(11)17)21-4-6(14)9(16)7(15)5-22-24(2,18)19;8-1-2-13-18(11,12)16-6-4(3-9)14-7(5(6)10)15-17-19;8-1-2-13-7-5(10)6(4(3-9)14-7)15-18(11,12)16-17-19;1-2/h6-17H,3-5H2,1-2H3,(H,18,19);2*1,4-7,9-10H,2-3H2,(H,11,12);1-2H3/t6?,7?,8-,9?,10?,11?,12-;4-,5?,6?,7+;4-,5?,6?,7-;/m111./s1
• InChIKey: MSAOOMDVVCVVOQ-SCJUASDTSA-N
• XLogP: -3.75
• TPSA: 438.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.72
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid?

The IUPAC name of ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid (CID 90887121) is ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid.

What is the SMILES notation for ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid?

The canonical SMILES for ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid is CC.COC1C(O)[C@H](OCC(O)C(O)C(O)COP(C)(=O)O)O[C@@H]1CO.O=CCOP(=O)(O)OC1C(O)[C@H](OP=S)O[C@@H]1CO.O=CCO[C@@H]1O[C@H](CO)C(OP(=O)(O)OP=S)C1O.

What is the InChIKey of ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid?

The InChIKey is MSAOOMDVVCVVOQ-SCJUASDTSA-N. The full InChI is InChI=1S/C12H25O11P.2C7H12O9P2S.C2H6/c1-20-11-8(3-13)23-12(10(11)17)21-4-6(14)9(16)7(15)5-22-24(2,18)19;8-1-2-13-18(11,12)16-6-4(3-9)14-7(5(6)10)15-17-19;8-1-2-13-7-5(10)6(4(3-9)14-7)15-18(11,12)16-17-19;1-2/h6-17H,3-5H2,1-2H3,(H,18,19);2*1,4-7,9-10H,2-3H2,(H,11,12);1-2H3/t6?,7?,8-,9?,10?,11?,12-;4-,5?,6?,7+;4-,5?,6?,7-;/m111./s1.

What are the key properties of ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid?

ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid has a molecular weight of 1074.72 g/mol, XLogP of -3.75, 26 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2-oxoethoxy)oxolan-3-yl] thiophosphoroso hydrogen phosphate;[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-thiophosphorosooxyoxolan-3-yl] 2-oxoethyl hydrogen phosphate;methyl-[2,3,4-trihydroxy-5-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxypentoxy]phosphinic acid is sourced from PubChem (CID 90887121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).