4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione

C12H19N3O3S — CID 3005949

IUPAC4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione
SMILESCCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N
InChIInChI=1S/C12H19N3O3S/c1-2-3-7-5-15(12(19)14-11(7)13)10-4-8(17)9(6-16)18-10/h5,8-10,16-17H,2-4,6H2,1H3,(H2,13,14,19)/t8-,9+,10+/m0/s1
InChIKeyPGFSQACSCLPOOR-IVZWLZJFSA-N
MW285.37 g/mol
LogP0.79
Rot. Bonds4

About 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione (PubChem CID 3005949) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione
PubChem CID3005949
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione
SMILESCCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N
InChIInChI=1S/C12H19N3O3S/c1-2-3-7-5-15(12(19)14-11(7)13)10-4-8(17)9(6-16)18-10/h5,8-10,16-17H,2-4,6H2,1H3,(H2,13,14,19)/t8-,9+,10+/m0/s1
InChIKeyPGFSQACSCLPOOR-IVZWLZJFSA-N
XLogP0.79
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione (CID 3005949) is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione is CCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione?
The InChIKey is PGFSQACSCLPOOR-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-3-7-5-15(12(19)14-11(7)13)10-4-8(17)9(6-16)18-10/h5,8-10,16-17H,2-4,6H2,1H3,(H2,13,14,19)/t8-,9+,10+/m0/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione?
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione has a molecular weight of 285.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propylpyrimidine-2-thione is sourced from PubChem (CID 3005949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).