[4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite

C28H52NO17P — CID 88857006

About [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite

[4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite (PubChem CID 88857006) has the molecular formula C28H52NO17P and a molecular weight of 705.69 g/mol. Its IUPAC name is [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite.

Molecular Properties

• Compound Name: [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite
• PubChem CID: 88857006
• Molecular Formula: C28H52NO17P
• Molecular Weight: 705.69 g/mol
• Exact Mass: 705.30
• IUPAC Name: [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite
• SMILES: CCC1C(CO)OC(COCC2C(CO)OC(COCC3C(O)C(C)OC(COP(OC)OO)C3O)C(O)C2O)C(NC(C)=O)C1O
• InChI: InChI=1S/C28H52NO17P/c1-5-15-18(6-30)44-20(23(26(15)35)29-14(3)32)10-40-8-16-19(7-31)45-21(28(37)27(16)36)11-41-9-17-24(33)13(2)43-22(25(17)34)12-42-47(39-4)46-38/h13,15-28,30-31,33-38H,5-12H2,1-4H3,(H,29,32)
• InChIKey: VDKZJXCUVHOASU-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 264.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.69
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite?

The IUPAC name of [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite (CID 88857006) is [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite.

What is the SMILES notation for [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite?

The canonical SMILES for [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite is CCC1C(CO)OC(COCC2C(CO)OC(COCC3C(O)C(C)OC(COP(OC)OO)C3O)C(O)C2O)C(NC(C)=O)C1O.

What is the InChIKey of [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite?

The InChIKey is VDKZJXCUVHOASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52NO17P/c1-5-15-18(6-30)44-20(23(26(15)35)29-14(3)32)10-40-8-16-19(7-31)45-21(28(37)27(16)36)11-41-9-17-24(33)13(2)43-22(25(17)34)12-42-47(39-4)46-38/h13,15-28,30-31,33-38H,5-12H2,1-4H3,(H,29,32).

What are the key properties of [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite?

[4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite has a molecular weight of 705.69 g/mol, XLogP of -2.73, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[[3-acetamido-5-ethyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,5-dihydroxy-6-methyloxan-2-yl]methyl hydroxy methyl phosphite is sourced from PubChem (CID 88857006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).