(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione

C16H20N2O5Se — CID 101137511

IUPAC(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione
SMILESC[C@]1([Se]c2ccccc2)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C16H20N2O5Se/c1-16(24-10-5-3-2-4-6-10)9-18(15(22)17-14(16)21)13-7-11(20)12(8-19)23-13/h2-6,11-13,19-20H,7-9H2,1H3,(H,17,21,22)/t11-,12+,13+,16-/m0/s1
InChIKeyAVOZSXYNXXCHRU-VLXAULBPSA-N
MW399.31 g/mol
LogP-0.79
Rot. Bonds4

About (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione

(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione (PubChem CID 101137511) has the molecular formula C16H20N2O5Se and a molecular weight of 399.31 g/mol. Its IUPAC name is (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione
PubChem CID101137511
Molecular FormulaC16H20N2O5Se
Molecular Weight399.31 g/mol
Exact Mass400.05
IUPAC Name(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione
SMILESC[C@]1([Se]c2ccccc2)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C16H20N2O5Se/c1-16(24-10-5-3-2-4-6-10)9-18(15(22)17-14(16)21)13-7-11(20)12(8-19)23-13/h2-6,11-13,19-20H,7-9H2,1H3,(H,17,21,22)/t11-,12+,13+,16-/m0/s1
InChIKeyAVOZSXYNXXCHRU-VLXAULBPSA-N
XLogP-0.79
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799
5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 135323079
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,5-dimethyl-4H-pyrimidin-4-ide-2,6-dione;yttrium
CID 161020440
sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate
CID 101137514
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
CID 173467653
5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 67912016
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 160521099

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione?
The IUPAC name of (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione (CID 101137511) is (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione is C[C@]1([Se]c2ccccc2)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione?
The InChIKey is AVOZSXYNXXCHRU-VLXAULBPSA-N. The full InChI is InChI=1S/C16H20N2O5Se/c1-16(24-10-5-3-2-4-6-10)9-18(15(22)17-14(16)21)13-7-11(20)12(8-19)23-13/h2-6,11-13,19-20H,7-9H2,1H3,(H,17,21,22)/t11-,12+,13+,16-/m0/s1.
What are the key properties of (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione?
(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione has a molecular weight of 399.31 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 101137511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).