1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione

C17H20N2O6 — CID 46875385

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cccc(Cn2c(=O)ccn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2=O)c1
InChIInChI=1S/C17H20N2O6/c1-10-3-2-4-11(7-10)8-19-13(21)5-6-18(17(19)24)16-15(23)14(22)12(9-20)25-16/h2-7,12,14-16,20,22-23H,8-9H2,1H3/t12-,14-,15-,16?/m1/s1
InChIKeyTXPIUUQLXNMIBI-KCMBKRDQSA-N
MW348.36 g/mol
LogP-1.02
Rot. Bonds4

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 46875385) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID46875385
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cccc(Cn2c(=O)ccn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2=O)c1
InChIInChI=1S/C17H20N2O6/c1-10-3-2-4-11(7-10)8-19-13(21)5-6-18(17(19)24)16-15(23)14(22)12(9-20)25-16/h2-7,12,14-16,20,22-23H,8-9H2,1H3/t12-,14-,15-,16?/m1/s1
InChIKeyTXPIUUQLXNMIBI-KCMBKRDQSA-N
XLogP-1.02
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione (CID 46875385) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)ccn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2=O)c1.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is TXPIUUQLXNMIBI-KCMBKRDQSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10-3-2-4-11(7-10)8-19-13(21)5-6-18(17(19)24)16-15(23)14(22)12(9-20)25-16/h2-7,12,14-16,20,22-23H,8-9H2,1H3/t12-,14-,15-,16?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 348.36 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 46875385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).