sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid

C15H20N3NaO5P+ — CID 54608166

IUPACsodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
SMILESNc1ccn(CC(CO)CC(c2ccccc2)P(=O)(O)O)c(=O)n1.[Na+]
InChIInChI=1S/C15H20N3O5P.Na/c16-14-6-7-18(15(20)17-14)9-11(10-19)8-13(24(21,22)23)12-4-2-1-3-5-12;/h1-7,11,13,19H,8-10H2,(H2,16,17,20)(H2,21,22,23);/q;+1
InChIKeySMOKZVFIBZLYTB-UHFFFAOYSA-N
MW376.31 g/mol
LogP-2.25
Rot. Bonds7

About sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid

sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid (PubChem CID 54608166) has the molecular formula C15H20N3NaO5P+ and a molecular weight of 376.31 g/mol. Its IUPAC name is sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid.

Molecular Properties

Compound Namesodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
PubChem CID54608166
Molecular FormulaC15H20N3NaO5P+
Molecular Weight376.31 g/mol
Exact Mass376.10
IUPAC Namesodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
SMILESNc1ccn(CC(CO)CC(c2ccccc2)P(=O)(O)O)c(=O)n1.[Na+]
InChIInChI=1S/C15H20N3O5P.Na/c16-14-6-7-18(15(20)17-14)9-11(10-19)8-13(24(21,22)23)12-4-2-1-3-5-12;/h1-7,11,13,19H,8-10H2,(H2,16,17,20)(H2,21,22,23);/q;+1
InChIKeySMOKZVFIBZLYTB-UHFFFAOYSA-N
XLogP-2.25
TPSA138.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
The IUPAC name of sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid (CID 54608166) is sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid.
What is the SMILES notation for sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
The canonical SMILES for sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid is Nc1ccn(CC(CO)CC(c2ccccc2)P(=O)(O)O)c(=O)n1.[Na+].
What is the InChIKey of sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
The InChIKey is SMOKZVFIBZLYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O5P.Na/c16-14-6-7-18(15(20)17-14)9-11(10-19)8-13(24(21,22)23)12-4-2-1-3-5-12;/h1-7,11,13,19H,8-10H2,(H2,16,17,20)(H2,21,22,23);/q;+1.
What are the key properties of sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid?
sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid has a molecular weight of 376.31 g/mol, XLogP of -2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid is sourced from PubChem (CID 54608166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).