[(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

C10H15N3O10P2Se-2 — CID 139213183

About [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (PubChem CID 139213183) has the molecular formula C10H15N3O10P2Se-2 and a molecular weight of 478.15 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 139213183
• Molecular Formula: C10H15N3O10P2Se-2
• Molecular Weight: 478.15 g/mol
• Exact Mass: 478.94
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
• SMILES: C[Se]c1cn([C@H]2C[C@H](OP(=O)([O-])O)[C@@H](COP(=O)([O-])O)O2)c(=O)nc1N
• InChI: InChI=1S/C10H17N3O10P2Se/c1-26-7-3-13(10(14)12-9(7)11)8-2-5(23-25(18,19)20)6(22-8)4-21-24(15,16)17/h3,5-6,8H,2,4H2,1H3,(H2,11,12,14)(H2,15,16,17)(H2,18,19,20)/p-2/t5-,6+,8+/m0/s1
• InChIKey: MXYFGUQZNXFJRJ-SHYZEUOFSA-L
• XLogP: -3.19
• TPSA: 209.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.15
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate (CID 139213183) is [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is C[Se]c1cn([C@H]2C[C@H](OP(=O)([O-])O)[C@@H](COP(=O)([O-])O)O2)c(=O)nc1N.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

The InChIKey is MXYFGUQZNXFJRJ-SHYZEUOFSA-L. The full InChI is InChI=1S/C10H17N3O10P2Se/c1-26-7-3-13(10(14)12-9(7)11)8-2-5(23-25(18,19)20)6(22-8)4-21-24(15,16)17/h3,5-6,8H,2,4H2,1H3,(H2,11,12,14)(H2,15,16,17)(H2,18,19,20)/p-2/t5-,6+,8+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 478.15 g/mol, XLogP of -3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 139213183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).