1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C12H19N3O4S2 — CID 44560560

IUPAC1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](SSCCN)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O4S2/c1-7-5-15(12(18)14-11(7)17)10-4-9(8(6-16)19-10)21-20-3-2-13/h5,8-10,16H,2-4,6,13H2,1H3,(H,14,17,18)/t8-,9+,10-/m1/s1
InChIKeyGJFRARRSVSKXNY-KXUCPTDWSA-N
MW333.44 g/mol
LogP-0.17
Rot. Bonds6

About 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 44560560) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID44560560
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](SSCCN)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O4S2/c1-7-5-15(12(18)14-11(7)17)10-4-9(8(6-16)19-10)21-20-3-2-13/h5,8-10,16H,2-4,6,13H2,1H3,(H,14,17,18)/t8-,9+,10-/m1/s1
InChIKeyGJFRARRSVSKXNY-KXUCPTDWSA-N
XLogP-0.17
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71159001
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2R,5R)-5-(hydroxymethyl)-4-[(4-nitrophenyl)disulfanyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59248809

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 44560560) is 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](SSCCN)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GJFRARRSVSKXNY-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-7-5-15(12(18)14-11(7)17)10-4-9(8(6-16)19-10)21-20-3-2-13/h5,8-10,16H,2-4,6,13H2,1H3,(H,14,17,18)/t8-,9+,10-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 333.44 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 44560560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).