1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione

C9H11N3O8 — CID 146316941

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
SMILESO=c1cc([N+](=O)[O-])n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H11N3O8/c13-2-3-6(15)7(16)8(20-3)11-5(12(18)19)1-4(14)10-9(11)17/h1,3,6-8,13,15-16H,2H2,(H,10,14,17)/t3-,6-,7-,8-/m1/s1
InChIKeyPZONZQRTGFJPCQ-YXZULKJRSA-N
MW289.20 g/mol
LogP-2.94
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione (PubChem CID 146316941) has the molecular formula C9H11N3O8 and a molecular weight of 289.20 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
PubChem CID146316941
Molecular FormulaC9H11N3O8
Molecular Weight289.20 g/mol
Exact Mass289.05
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
SMILESO=c1cc([N+](=O)[O-])n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H11N3O8/c13-2-3-6(15)7(16)8(20-3)11-5(12(18)19)1-4(14)10-9(11)17/h1,3,6-8,13,15-16H,2H2,(H,10,14,17)/t3-,6-,7-,8-/m1/s1
InChIKeyPZONZQRTGFJPCQ-YXZULKJRSA-N
XLogP-2.94
TPSA167.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 5-2.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 59223240
6-(2-aminopropyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66721844
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
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-[(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-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate
CID 46876696
(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
CID 23259432

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione (CID 146316941) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione is O=c1cc([N+](=O)[O-])n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione?
The InChIKey is PZONZQRTGFJPCQ-YXZULKJRSA-N. The full InChI is InChI=1S/C9H11N3O8/c13-2-3-6(15)7(16)8(20-3)11-5(12(18)19)1-4(14)10-9(11)17/h1,3,6-8,13,15-16H,2H2,(H,10,14,17)/t3-,6-,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione has a molecular weight of 289.20 g/mol, XLogP of -2.94, 3 rotatable bonds, 4 hydrogen bond donors, and 9 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]-6-nitropyrimidine-2,4-dione is sourced from PubChem (CID 146316941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).