1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione

C26H22N2O5 — CID 87534955

IUPAC1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n(-c2ccc3ccc4cccc5ccc2c3c45)c1=O
InChIInChI=1S/C26H22N2O5/c1-14-12-27(22-11-20(30)21(13-29)33-22)26(32)28(25(14)31)19-10-8-17-6-5-15-3-2-4-16-7-9-18(19)24(17)23(15)16/h2-10,12,20-22,29-30H,11,13H2,1H3/t20?,21-,22-/m1/s1
InChIKeyWTJQKGZHWHSREA-HRUVVLKGSA-N
MW442.47 g/mol
LogP2.85
Rot. Bonds3

About 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione (PubChem CID 87534955) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione
PubChem CID87534955
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n(-c2ccc3ccc4cccc5ccc2c3c45)c1=O
InChIInChI=1S/C26H22N2O5/c1-14-12-27(22-11-20(30)21(13-29)33-22)26(32)28(25(14)31)19-10-8-17-6-5-15-3-2-4-16-7-9-18(19)24(17)23(15)16/h2-10,12,20-22,29-30H,11,13H2,1H3/t20?,21-,22-/m1/s1
InChIKeyWTJQKGZHWHSREA-HRUVVLKGSA-N
XLogP2.85
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione (CID 87534955) is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n(-c2ccc3ccc4cccc5ccc2c3c45)c1=O.
What is the InChIKey of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione?
The InChIKey is WTJQKGZHWHSREA-HRUVVLKGSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-14-12-27(22-11-20(30)21(13-29)33-22)26(32)28(25(14)31)19-10-8-17-6-5-15-3-2-4-16-7-9-18(19)24(17)23(15)16/h2-10,12,20-22,29-30H,11,13H2,1H3/t20?,21-,22-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione?
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione has a molecular weight of 442.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-pyren-1-ylpyrimidine-2,4-dione is sourced from PubChem (CID 87534955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).