1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione

C13H16N2O5 — CID 170342607

IUPAC1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2C3=CC[C@@H](O)C[C@@H]3[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C13H16N2O5/c16-6-1-2-7-8(5-6)11(18)12(19)10(7)15-4-3-9(17)14-13(15)20/h2-4,6,8,10-12,16,18-19H,1,5H2,(H,14,17,20)/t6-,8+,10-,11-,12+/m1/s1
InChIKeyCYRSCRVSAMKBBH-MMMVTZFJSA-N
MW280.28 g/mol
LogP-1.49
Rot. Bonds1

About 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione

1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione (PubChem CID 170342607) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione
PubChem CID170342607
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2C3=CC[C@@H](O)C[C@@H]3[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C13H16N2O5/c16-6-1-2-7-8(5-6)11(18)12(19)10(7)15-4-3-9(17)14-13(15)20/h2-4,6,8,10-12,16,18-19H,1,5H2,(H,14,17,20)/t6-,8+,10-,11-,12+/m1/s1
InChIKeyCYRSCRVSAMKBBH-MMMVTZFJSA-N
XLogP-1.49
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl] 2-methylpropanoate
CID 170342594
1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
CID 72547948
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carbaldehyde;iridium
CID 169252384

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione (CID 170342607) is 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2C3=CC[C@@H](O)C[C@@H]3[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione?
The InChIKey is CYRSCRVSAMKBBH-MMMVTZFJSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-6-1-2-7-8(5-6)11(18)12(19)10(7)15-4-3-9(17)14-13(15)20/h2-4,6,8,10-12,16,18-19H,1,5H2,(H,14,17,20)/t6-,8+,10-,11-,12+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione?
1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione has a molecular weight of 280.28 g/mol, XLogP of -1.49, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,3aS,5R)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170342607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).