ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol

C14H26N2O6 — CID 163227427

IUPACethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
SMILESCC.CC(C)(O)O.O=c1ccn(C2CC[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4.C3H8O2.C2H6/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14;1-3(2,4)5;1-2/h3-4,6,8,12H,1-2,5H2,(H,10,13,14);4-5H,1-2H3;1-2H3/t6-,8?;;/m0../s1
InChIKeyRPVJBQRULQLWGO-LSXYXRMLSA-N
MW318.37 g/mol
LogP-0.06
Rot. Bonds2

About ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol

ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol (PubChem CID 163227427) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol.

Molecular Properties

Compound Nameethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
PubChem CID163227427
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Nameethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
SMILESCC.CC(C)(O)O.O=c1ccn(C2CC[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4.C3H8O2.C2H6/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14;1-3(2,4)5;1-2/h3-4,6,8,12H,1-2,5H2,(H,10,13,14);4-5H,1-2H3;1-2H3/t6-,8?;;/m0../s1
InChIKeyRPVJBQRULQLWGO-LSXYXRMLSA-N
XLogP-0.06
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[5-(methylaminomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170586971
ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
CID 142619503
1-[5-(nitrosomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144767264
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;ethane;2-methoxy-2-methylpropane;propane-2,2-diol
CID 156804182
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol?
The IUPAC name of ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol (CID 163227427) is ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol.
What is the SMILES notation for ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol?
The canonical SMILES for ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol is CC.CC(C)(O)O.O=c1ccn(C2CC[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol?
The InChIKey is RPVJBQRULQLWGO-LSXYXRMLSA-N. The full InChI is InChI=1S/C9H12N2O4.C3H8O2.C2H6/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14;1-3(2,4)5;1-2/h3-4,6,8,12H,1-2,5H2,(H,10,13,14);4-5H,1-2H3;1-2H3/t6-,8?;;/m0../s1.
What are the key properties of ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol?
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol has a molecular weight of 318.37 g/mol, XLogP of -0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol is sourced from PubChem (CID 163227427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).