5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione

C17H18N2O5 — CID 101013059

IUPAC5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C=C[C@H](O)[C@@H](CO)O2)cc1Cc1ccccc1
InChIInChI=1S/C17H18N2O5/c20-10-14-13(21)6-7-15(24-14)19-9-12(16(22)18-17(19)23)8-11-4-2-1-3-5-11/h1-7,9,13-15,20-21H,8,10H2,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKeyZCAYNDPYKDISJW-RRFJBIMHSA-N
MW330.34 g/mol
LogP-0.07
Rot. Bonds4

About 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione

5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione (PubChem CID 101013059) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione
PubChem CID101013059
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C=C[C@H](O)[C@@H](CO)O2)cc1Cc1ccccc1
InChIInChI=1S/C17H18N2O5/c20-10-14-13(21)6-7-15(24-14)19-9-12(16(22)18-17(19)23)8-11-4-2-1-3-5-11/h1-7,9,13-15,20-21H,8,10H2,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKeyZCAYNDPYKDISJW-RRFJBIMHSA-N
XLogP-0.07
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
CID 54330289
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
CID 59207871
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione
CID 118004942
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 101335357
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
CID 10916740
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2,2,3,3,3-pentafluoropropyl)pyrimidine-2,4-dione
CID 23263688

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione (CID 101013059) is 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C=C[C@H](O)[C@@H](CO)O2)cc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione?
The InChIKey is ZCAYNDPYKDISJW-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-10-14-13(21)6-7-15(24-14)19-9-12(16(22)18-17(19)23)8-11-4-2-1-3-5-11/h1-7,9,13-15,20-21H,8,10H2,(H,18,22,23)/t13-,14+,15+/m0/s1.
What are the key properties of 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione?
5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione has a molecular weight of 330.34 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101013059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).