1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione

C31H22N2O5 — CID 24771429

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C31H22N2O5/c34-16-26-25(35)14-27(38-26)33-15-19(30(36)32-31(33)37)11-10-17-12-13-24-22-8-2-5-18-4-1-7-21(28(18)22)23-9-3-6-20(17)29(23)24/h1-9,12-13,15,25-27,34-35H,14,16H2,(H,32,36,37)/t25-,26+,27+/m0/s1
InChIKeyRKXFQGZIGHUJCW-OYUWMTPXSA-N
MW502.53 g/mol
LogP3.63
Rot. Bonds2

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione (PubChem CID 24771429) has the molecular formula C31H22N2O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione
PubChem CID24771429
Molecular FormulaC31H22N2O5
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C31H22N2O5/c34-16-26-25(35)14-27(38-26)33-15-19(30(36)32-31(33)37)11-10-17-12-13-24-22-8-2-5-18-4-1-7-21(28(18)22)23-9-3-6-20(17)29(23)24/h1-9,12-13,15,25-27,34-35H,14,16H2,(H,32,36,37)/t25-,26+,27+/m0/s1
InChIKeyRKXFQGZIGHUJCW-OYUWMTPXSA-N
XLogP3.63
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione (CID 24771429) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione?
The InChIKey is RKXFQGZIGHUJCW-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H22N2O5/c34-16-26-25(35)14-27(38-26)33-15-19(30(36)32-31(33)37)11-10-17-12-13-24-22-8-2-5-18-4-1-7-21(28(18)22)23-9-3-6-20(17)29(23)24/h1-9,12-13,15,25-27,34-35H,14,16H2,(H,32,36,37)/t25-,26+,27+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione has a molecular weight of 502.53 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-perylen-3-ylethynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 24771429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).