1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H15N3O7 — CID 91060552

IUPAC1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2O[C@@H](CO)C(O)C2n2c(O)ccc2O)c(=O)[nH]1
InChIInChI=1S/C13H15N3O7/c17-5-6-11(21)10(16-8(19)1-2-9(16)20)12(23-6)15-4-3-7(18)14-13(15)22/h1-4,6,10-12,17,19-21H,5H2,(H,14,18,22)/t6-,10?,11?,12-/m0/s1
InChIKeyXAUKHXKVUSJYQJ-NGFYMQTJSA-N
MW325.28 g/mol
LogP-1.76
Rot. Bonds3

About 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91060552) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID91060552
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2O[C@@H](CO)C(O)C2n2c(O)ccc2O)c(=O)[nH]1
InChIInChI=1S/C13H15N3O7/c17-5-6-11(21)10(16-8(19)1-2-9(16)20)12(23-6)15-4-3-7(18)14-13(15)22/h1-4,6,10-12,17,19-21H,5H2,(H,14,18,22)/t6-,10?,11?,12-/m0/s1
InChIKeyXAUKHXKVUSJYQJ-NGFYMQTJSA-N
XLogP-1.76
TPSA149.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 91060552) is 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2O[C@@H](CO)C(O)C2n2c(O)ccc2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XAUKHXKVUSJYQJ-NGFYMQTJSA-N. The full InChI is InChI=1S/C13H15N3O7/c17-5-6-11(21)10(16-8(19)1-2-9(16)20)12(23-6)15-4-3-7(18)14-13(15)22/h1-4,6,10-12,17,19-21H,5H2,(H,14,18,22)/t6-,10?,11?,12-/m0/s1.
What are the key properties of 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 325.28 g/mol, XLogP of -1.76, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91060552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).