sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione

C10H12N5NaO3 — CID 57398168

IUPACsodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione
SMILESCCCNc1ncnc2c1n([O-])c(=O)c(=O)n2C.[Na+]
InChIInChI=1S/C10H12N5O3.Na/c1-3-4-11-7-6-8(13-5-12-7)14(2)9(16)10(17)15(6)18;/h5H,3-4H2,1-2H3,(H,11,12,13);/q-1;+1
InChIKeySHSWJDVPFSWTPR-UHFFFAOYSA-N
MW273.23 g/mol
LogP-3.34
Rot. Bonds3

About sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione

sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione (PubChem CID 57398168) has the molecular formula C10H12N5NaO3 and a molecular weight of 273.23 g/mol. Its IUPAC name is sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione.

Molecular Properties

Compound Namesodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione
PubChem CID57398168
Molecular FormulaC10H12N5NaO3
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Namesodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione
SMILESCCCNc1ncnc2c1n([O-])c(=O)c(=O)n2C.[Na+]
InChIInChI=1S/C10H12N5O3.Na/c1-3-4-11-7-6-8(13-5-12-7)14(2)9(16)10(17)15(6)18;/h5H,3-4H2,1-2H3,(H,11,12,13);/q-1;+1
InChIKeySHSWJDVPFSWTPR-UHFFFAOYSA-N
XLogP-3.34
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 5-3.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione?
The IUPAC name of sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione (CID 57398168) is sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione.
What is the SMILES notation for sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione?
The canonical SMILES for sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione is CCCNc1ncnc2c1n([O-])c(=O)c(=O)n2C.[Na+].
What is the InChIKey of sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione?
The InChIKey is SHSWJDVPFSWTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O3.Na/c1-3-4-11-7-6-8(13-5-12-7)14(2)9(16)10(17)15(6)18;/h5H,3-4H2,1-2H3,(H,11,12,13);/q-1;+1.
What are the key properties of sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione?
sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione has a molecular weight of 273.23 g/mol, XLogP of -3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-5-oxido-4-(propylamino)pteridine-6,7-dione is sourced from PubChem (CID 57398168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).