5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione

C10H14N2O8 — CID 168992818

IUPAC5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C10H14N2O8/c13-1-2-4(14)5(15)6(16)7(20-2)3-8(17)11-10(19)12-9(3)18/h2-7,13-16H,1H2,(H2,11,12,17,18,19)/t2-,4-,5+,6-,7?/m1/s1
InChIKeyIBLRGSNXKPZCPY-VXYIQNCSSA-N
MW290.23 g/mol
LogP-4.19
Rot. Bonds2

About 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione

5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 168992818) has the molecular formula C10H14N2O8 and a molecular weight of 290.23 g/mol. Its IUPAC name is 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
PubChem CID168992818
Molecular FormulaC10H14N2O8
Molecular Weight290.23 g/mol
Exact Mass290.08
IUPAC Name5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C10H14N2O8/c13-1-2-4(14)5(15)6(16)7(20-2)3-8(17)11-10(19)12-9(3)18/h2-7,13-16H,1H2,(H2,11,12,17,18,19)/t2-,4-,5+,6-,7?/m1/s1
InChIKeyIBLRGSNXKPZCPY-VXYIQNCSSA-N
XLogP-4.19
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.23
LogP ≤ 5-4.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3S,4S,5S)-2-methyl-6-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 18666984
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614
(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 173117466
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione (CID 168992818) is 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IBLRGSNXKPZCPY-VXYIQNCSSA-N. The full InChI is InChI=1S/C10H14N2O8/c13-1-2-4(14)5(15)6(16)7(20-2)3-8(17)11-10(19)12-9(3)18/h2-7,13-16H,1H2,(H2,11,12,17,18,19)/t2-,4-,5+,6-,7?/m1/s1.
What are the key properties of 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione?
5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 290.23 g/mol, XLogP of -4.19, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 168992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).