1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H29ClN2O7S — CID 141420168

About 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 141420168) has the molecular formula C30H29ClN2O7S and a molecular weight of 597.09 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 141420168
• Molecular Formula: C30H29ClN2O7S
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.14
• IUPAC Name: 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@](O)(S(C)(=O)=O)C2Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H29ClN2O7S/c1-19-18-33(28(36)32-26(19)35)27-23(31)30(37,41(2,38)39)25(40-27)24(34)29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-25,27,34,37H,1-2H3,(H,32,35,36)/t23?,24?,25-,27-,30-/m1/s1
• InChIKey: ZQCQAGWDTZQEDR-JAWMUPOQSA-N
• XLogP: 2.48
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 141420168) is 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@](O)(S(C)(=O)=O)C2Cl)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is ZQCQAGWDTZQEDR-JAWMUPOQSA-N. The full InChI is InChI=1S/C30H29ClN2O7S/c1-19-18-33(28(36)32-26(19)35)27-23(31)30(37,41(2,38)39)25(40-27)24(34)29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-25,27,34,37H,1-2H3,(H,32,35,36)/t23?,24?,25-,27-,30-/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 597.09 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 141420168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).