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

C25H20N2O6 — CID 102403600

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H20N2O6/c28-11-18-21(29)22(30)24(33-18)27-10-17(23(31)26-25(27)32)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-10,18,21-22,24,28-30H,11H2,(H,26,31,32)/t18-,21-,22-,24-/m1/s1
InChIKeySKUSHGSLQVCQIU-QMBPOEKNSA-N
MW444.44 g/mol
LogP1.71
Rot. Bonds3

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione (PubChem CID 102403600) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione
PubChem CID102403600
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1-c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H20N2O6/c28-11-18-21(29)22(30)24(33-18)27-10-17(23(31)26-25(27)32)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-10,18,21-22,24,28-30H,11H2,(H,26,31,32)/t18-,21-,22-,24-/m1/s1
InChIKeySKUSHGSLQVCQIU-QMBPOEKNSA-N
XLogP1.71
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromophenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167432424
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-fluorophenyl)pyrimidine-2,4-dione
CID 11256203
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
5-(2-aminophenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10088417

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione (CID 102403600) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1-c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione?
The InChIKey is SKUSHGSLQVCQIU-QMBPOEKNSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-11-18-21(29)22(30)24(33-18)27-10-17(23(31)26-25(27)32)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-10,18,21-22,24,28-30H,11H2,(H,26,31,32)/t18-,21-,22-,24-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione has a molecular weight of 444.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pyren-1-ylpyrimidine-2,4-dione is sourced from PubChem (CID 102403600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).