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

C25H20N2O5 — CID 89241147

IUPAC1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C25H20N2O5/c28-12-20-19(29)10-21(32-20)27-11-18(24(30)26-25(27)31)17-8-15-6-4-13-2-1-3-14-5-7-16(9-17)23(15)22(13)14/h1-9,11,19-21,28-29H,10,12H2,(H,26,30,31)/t19?,20-,21-/m1/s1
InChIKeyAHOAPXNQAUCCJG-RWLBOTFQSA-N
MW428.44 g/mol
LogP2.74
Rot. Bonds3

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

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione (PubChem CID 89241147) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione
PubChem CID89241147
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C25H20N2O5/c28-12-20-19(29)10-21(32-20)27-11-18(24(30)26-25(27)31)17-8-15-6-4-13-2-1-3-14-5-7-16(9-17)23(15)22(13)14/h1-9,11,19-21,28-29H,10,12H2,(H,26,30,31)/t19?,20-,21-/m1/s1
InChIKeyAHOAPXNQAUCCJG-RWLBOTFQSA-N
XLogP2.74
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-(9,10-dioxoanthracen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25228276
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215
2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]benzo[de]isoquinoline-1,3-dione
CID 91144348
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-naphthalen-2-yloxypyrimidine-2,4-dione
CID 23762509
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
CID 122180718
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,2-thiazol-5-yl)pyrimidine-2,4-dione
CID 10041109
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione (CID 89241147) is 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1-c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione?
The InChIKey is AHOAPXNQAUCCJG-RWLBOTFQSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-12-20-19(29)10-21(32-20)27-11-18(24(30)26-25(27)31)17-8-15-6-4-13-2-1-3-14-5-7-16(9-17)23(15)22(13)14/h1-9,11,19-21,28-29H,10,12H2,(H,26,30,31)/t19?,20-,21-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione?
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione has a molecular weight of 428.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 89241147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).