1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione

C11H16N2O7 — CID 58940419

IUPAC1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O7/c14-4-7-9(18)5(15)3-6(16)10(20-7)13-2-1-8(17)12-11(13)19/h1-2,5-7,9-10,14-16,18H,3-4H2,(H,12,17,19)/t5-,6-,7-,9+,10-/m1/s1
InChIKeyHBEMUXZYEYAUQE-WUNMTQJUSA-N
MW288.26 g/mol
LogP-3.10
Rot. Bonds2

About 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione (PubChem CID 58940419) has the molecular formula C11H16N2O7 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
PubChem CID58940419
Molecular FormulaC11H16N2O7
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O7/c14-4-7-9(18)5(15)3-6(16)10(20-7)13-2-1-8(17)12-11(13)19/h1-2,5-7,9-10,14-16,18H,3-4H2,(H,12,17,19)/t5-,6-,7-,9+,10-/m1/s1
InChIKeyHBEMUXZYEYAUQE-WUNMTQJUSA-N
XLogP-3.10
TPSA145.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-3.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione (CID 58940419) is 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione?
The InChIKey is HBEMUXZYEYAUQE-WUNMTQJUSA-N. The full InChI is InChI=1S/C11H16N2O7/c14-4-7-9(18)5(15)3-6(16)10(20-7)13-2-1-8(17)12-11(13)19/h1-2,5-7,9-10,14-16,18H,3-4H2,(H,12,17,19)/t5-,6-,7-,9+,10-/m1/s1.
What are the key properties of 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione has a molecular weight of 288.26 g/mol, XLogP of -3.10, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58940419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).