[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate

C14H22N3O7P — CID 88936235

About [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate

[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate (PubChem CID 88936235) has the molecular formula C14H22N3O7P and a molecular weight of 375.32 g/mol. Its IUPAC name is [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
• PubChem CID: 88936235
• Molecular Formula: C14H22N3O7P
• Molecular Weight: 375.32 g/mol
• Exact Mass: 375.12
• IUPAC Name: [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
• SMILES: CC[C@@]12CCO[C@@H](C1OP(=O)(O)OC)[C@H](n1cc(C)c(N)nc1=O)O2
• InChI: InChI=1S/C14H22N3O7P/c1-4-14-5-6-22-9(10(14)24-25(19,20)21-3)12(23-14)17-7-8(2)11(15)16-13(17)18/h7,9-10,12H,4-6H2,1-3H3,(H,19,20)(H2,15,16,18)/t9-,10?,12+,14+/m0/s1
• InChIKey: XKUVJSCTFWQLQA-IJAPINGJSA-N
• XLogP: 0.73
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.32
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate?

The IUPAC name of [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate (CID 88936235) is [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate?

The canonical SMILES for [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate is CC[C@@]12CCO[C@@H](C1OP(=O)(O)OC)[C@H](n1cc(C)c(N)nc1=O)O2.

What is the InChIKey of [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate?

The InChIKey is XKUVJSCTFWQLQA-IJAPINGJSA-N. The full InChI is InChI=1S/C14H22N3O7P/c1-4-14-5-6-22-9(10(14)24-25(19,20)21-3)12(23-14)17-7-8(2)11(15)16-13(17)18/h7,9-10,12H,4-6H2,1-3H3,(H,19,20)(H2,15,16,18)/t9-,10?,12+,14+/m0/s1.

What are the key properties of [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate?

[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate has a molecular weight of 375.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate is sourced from PubChem (CID 88936235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).