(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione

C12H19IN2O6 — CID 10525815

IUPAC(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
SMILESCC[C@]1(I)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1OC
InChIInChI=1S/C12H19IN2O6/c1-3-12(13)9(18)14-11(19)15(10(12)20-2)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10+,12-/m0/s1
InChIKeyFGZJNUGHGWURKY-GFIAMVSTSA-N
MW414.20 g/mol
LogP-0.44
Rot. Bonds4

About (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione

(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione (PubChem CID 10525815) has the molecular formula C12H19IN2O6 and a molecular weight of 414.20 g/mol. Its IUPAC name is (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
PubChem CID10525815
Molecular FormulaC12H19IN2O6
Molecular Weight414.20 g/mol
Exact Mass414.03
IUPAC Name(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
SMILESCC[C@]1(I)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1OC
InChIInChI=1S/C12H19IN2O6/c1-3-12(13)9(18)14-11(19)15(10(12)20-2)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10+,12-/m0/s1
InChIKeyFGZJNUGHGWURKY-GFIAMVSTSA-N
XLogP-0.44
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 18401422
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,5-dimethyl-4H-pyrimidin-4-ide-2,6-dione;yttrium
CID 161020440
2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one
CID 126703450
2-hydroxy-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-4-one
CID 177150363
[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate
CID 10479607
[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate
CID 10494427
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
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione?
The IUPAC name of (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione (CID 10525815) is (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione?
The canonical SMILES for (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione is CC[C@]1(I)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1OC.
What is the InChIKey of (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione?
The InChIKey is FGZJNUGHGWURKY-GFIAMVSTSA-N. The full InChI is InChI=1S/C12H19IN2O6/c1-3-12(13)9(18)14-11(19)15(10(12)20-2)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10+,12-/m0/s1.
What are the key properties of (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione?
(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione has a molecular weight of 414.20 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione is sourced from PubChem (CID 10525815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).