sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione

C13H17N6NaO3 — CID 57396365

IUPACsodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione
SMILESCn1c(=O)c(=O)n([O-])c2c(NCCN3CCCC3)ncnc21.[Na+]
InChIInChI=1S/C13H17N6O3.Na/c1-17-11-9(19(22)13(21)12(17)20)10(15-8-16-11)14-4-7-18-5-2-3-6-18;/h8H,2-7H2,1H3,(H,14,15,16);/q-1;+1
InChIKeyUMOYLNLLEXSYRW-UHFFFAOYSA-N
MW328.31 g/mol
LogP-3.65
Rot. Bonds4

About sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione

sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione (PubChem CID 57396365) has the molecular formula C13H17N6NaO3 and a molecular weight of 328.31 g/mol. Its IUPAC name is sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione.

Molecular Properties

Compound Namesodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione
PubChem CID57396365
Molecular FormulaC13H17N6NaO3
Molecular Weight328.31 g/mol
Exact Mass328.13
IUPAC Namesodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione
SMILESCn1c(=O)c(=O)n([O-])c2c(NCCN3CCCC3)ncnc21.[Na+]
InChIInChI=1S/C13H17N6O3.Na/c1-17-11-9(19(22)13(21)12(17)20)10(15-8-16-11)14-4-7-18-5-2-3-6-18;/h8H,2-7H2,1H3,(H,14,15,16);/q-1;+1
InChIKeyUMOYLNLLEXSYRW-UHFFFAOYSA-N
XLogP-3.65
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 5-3.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione?
The IUPAC name of sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione (CID 57396365) is sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione.
What is the SMILES notation for sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione?
The canonical SMILES for sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione is Cn1c(=O)c(=O)n([O-])c2c(NCCN3CCCC3)ncnc21.[Na+].
What is the InChIKey of sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione?
The InChIKey is UMOYLNLLEXSYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N6O3.Na/c1-17-11-9(19(22)13(21)12(17)20)10(15-8-16-11)14-4-7-18-5-2-3-6-18;/h8H,2-7H2,1H3,(H,14,15,16);/q-1;+1.
What are the key properties of sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione?
sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione has a molecular weight of 328.31 g/mol, XLogP of -3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-5-oxido-4-(2-pyrrolidin-1-ylethylamino)pteridine-6,7-dione is sourced from PubChem (CID 57396365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).