tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate

C18H31NO11P2 — CID 165073966

About tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate

tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate (PubChem CID 165073966) has the molecular formula C18H31NO11P2 and a molecular weight of 499.39 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate
• PubChem CID: 165073966
• Molecular Formula: C18H31NO11P2
• Molecular Weight: 499.39 g/mol
• Exact Mass: 499.14
• IUPAC Name: tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate
• SMILES: C=C1NC(=O)C(C)=CC1C1CC(O)C(COP(=O)(O)OCCOP(=O)(O)OC(C)(C)C)O1
• InChI: InChI=1S/C18H31NO11P2/c1-11-8-13(12(2)19-17(11)21)15-9-14(20)16(29-15)10-28-31(22,23)26-6-7-27-32(24,25)30-18(3,4)5/h8,13-16,20H,2,6-7,9-10H2,1,3-5H3,(H,19,21)(H,22,23)(H,24,25)
• InChIKey: VKNWECMDYYPNGG-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 170.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate?

The IUPAC name of tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate (CID 165073966) is tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate.

What is the SMILES notation for tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate?

The canonical SMILES for tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate is C=C1NC(=O)C(C)=CC1C1CC(O)C(COP(=O)(O)OCCOP(=O)(O)OC(C)(C)C)O1.

What is the InChIKey of tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate?

The InChIKey is VKNWECMDYYPNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO11P2/c1-11-8-13(12(2)19-17(11)21)15-9-14(20)16(29-15)10-28-31(22,23)26-6-7-27-32(24,25)30-18(3,4)5/h8,13-16,20H,2,6-7,9-10H2,1,3-5H3,(H,19,21)(H,22,23)(H,24,25).

What are the key properties of tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate?

tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate has a molecular weight of 499.39 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate is sourced from PubChem (CID 165073966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).