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

C12H20N2O7 — CID 76845224

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CCC(=O)NC1=O
InChIInChI=1S/C12H20N2O7/c1-19-4-5-20-10-9(17)7(6-15)21-11(10)14-3-2-8(16)13-12(14)18/h7,9-11,15,17H,2-6H2,1H3,(H,13,16,18)/t7-,9-,10-,11-/m1/s1
InChIKeyICKAWKVMTAZRRG-QCNRFFRDSA-N
MW304.30 g/mol
LogP-1.96
Rot. Bonds6

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

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 76845224) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione
PubChem CID76845224
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CCC(=O)NC1=O
InChIInChI=1S/C12H20N2O7/c1-19-4-5-20-10-9(17)7(6-15)21-11(10)14-3-2-8(16)13-12(14)18/h7,9-11,15,17H,2-6H2,1H3,(H,13,16,18)/t7-,9-,10-,11-/m1/s1
InChIKeyICKAWKVMTAZRRG-QCNRFFRDSA-N
XLogP-1.96
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
[[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 45055464
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 130324362
disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73449524
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155923696
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23585887
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
CID 140575017
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione (CID 76845224) is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione is COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ICKAWKVMTAZRRG-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-19-4-5-20-10-9(17)7(6-15)21-11(10)14-3-2-8(16)13-12(14)18/h7,9-11,15,17H,2-6H2,1H3,(H,13,16,18)/t7-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 304.30 g/mol, XLogP of -1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 76845224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).