1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione

C9H16N2O5S — CID 3063029

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione
SMILESOC[C@H]1OC(N2C(=S)NCCC2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16N2O5S/c12-3-4-6(14)7(15)8(16-4)11-5(13)1-2-10-9(11)17/h4-8,12-15H,1-3H2,(H,10,17)/t4-,5?,6-,7-,8?/m1/s1
InChIKeyABHLDPBNSGKFHE-DJAUARBVSA-N
MW264.30 g/mol
LogP-2.68
Rot. Bonds2

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione (PubChem CID 3063029) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione
PubChem CID3063029
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione
SMILESOC[C@H]1OC(N2C(=S)NCCC2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16N2O5S/c12-3-4-6(14)7(15)8(16-4)11-5(13)1-2-10-9(11)17/h4-8,12-15H,1-3H2,(H,10,17)/t4-,5?,6-,7-,8?/m1/s1
InChIKeyABHLDPBNSGKFHE-DJAUARBVSA-N
XLogP-2.68
TPSA105.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione (CID 3063029) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione is OC[C@H]1OC(N2C(=S)NCCC2O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione?
The InChIKey is ABHLDPBNSGKFHE-DJAUARBVSA-N. The full InChI is InChI=1S/C9H16N2O5S/c12-3-4-6(14)7(15)8(16-4)11-5(13)1-2-10-9(11)17/h4-8,12-15H,1-3H2,(H,10,17)/t4-,5?,6-,7-,8?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione has a molecular weight of 264.30 g/mol, XLogP of -2.68, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,3-diazinane-2-thione is sourced from PubChem (CID 3063029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).