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1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroseleno-5-methylpyrimidin-2(1H)-one

PubChem CID
137350030
Structure
1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroseleno-5-methylpyrimidin-2(1H)-one_small.png
Molecular Formula
Synonyms
  • 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE
  • 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-4-selanylpyrimidin-2(1H)-one
Molecular Weight
385.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2019-03-12
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroseleno-5-methylpyrimidin-2(1H)-one.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2-oxo-4-selanylpyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H15N2O7PSe/c1-5-3-12(10(14)11-9(5)21)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HXENXQZDSWUILN-XLPZGREQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CN(C(=O)N=C1[SeH])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H15N2O7PSe
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
385.97821 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
385.97821 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
129 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
546
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Interactions and Pathways

5.1 Protein Bound 3D Structures

5.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

6 Information Sources

CONTENTS