1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H17ClN2O6 — CID 70535705

IUPAC1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(Cc1ccccc1Cl)[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H17ClN2O6/c18-11-4-2-1-3-10(11)7-14(23)17(8-12(22)13(9-21)26-17)20-6-5-15(24)19-16(20)25/h1-6,12-13,21-22H,7-9H2,(H,19,24,25)/t12-,13+,17-/m0/s1
InChIKeyIDNPSHIXNZKUJM-AHIWAGSCSA-N
MW380.78 g/mol
LogP-0.20
Rot. Bonds5

About 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 70535705) has the molecular formula C17H17ClN2O6 and a molecular weight of 380.78 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID70535705
Molecular FormulaC17H17ClN2O6
Molecular Weight380.78 g/mol
Exact Mass380.08
IUPAC Name1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(Cc1ccccc1Cl)[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H17ClN2O6/c18-11-4-2-1-3-10(11)7-14(23)17(8-12(22)13(9-21)26-17)20-6-5-15(24)19-16(20)25/h1-6,12-13,21-22H,7-9H2,(H,19,24,25)/t12-,13+,17-/m0/s1
InChIKeyIDNPSHIXNZKUJM-AHIWAGSCSA-N
XLogP-0.20
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 70535705) is 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(Cc1ccccc1Cl)[C@]1(n2ccc(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is IDNPSHIXNZKUJM-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H17ClN2O6/c18-11-4-2-1-3-10(11)7-14(23)17(8-12(22)13(9-21)26-17)20-6-5-15(24)19-16(20)25/h1-6,12-13,21-22H,7-9H2,(H,19,24,25)/t12-,13+,17-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 380.78 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-2-[2-(2-chlorophenyl)acetyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 70535705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).