1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione

C17H19N3O9 — CID 135122087

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCOCc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H19N3O9/c21-7-12-14(23)15(16(29-12)19-6-5-13(22)18-17(19)24)28-9-27-8-10-3-1-2-4-11(10)20(25)26/h1-6,12,14-16,21,23H,7-9H2,(H,18,22,24)/t12-,14-,15-,16-/m1/s1
InChIKeyQPIWXBOVTCOYAN-DTZQCDIJSA-N
MW409.35 g/mol
LogP-0.75
Rot. Bonds8

About 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 135122087) has the molecular formula C17H19N3O9 and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID135122087
Molecular FormulaC17H19N3O9
Molecular Weight409.35 g/mol
Exact Mass409.11
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCOCc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H19N3O9/c21-7-12-14(23)15(16(29-12)19-6-5-13(22)18-17(19)24)28-9-27-8-10-3-1-2-4-11(10)20(25)26/h1-6,12,14-16,21,23H,7-9H2,(H,18,22,24)/t12-,14-,15-,16-/m1/s1
InChIKeyQPIWXBOVTCOYAN-DTZQCDIJSA-N
XLogP-0.75
TPSA166.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)disulfanyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 24867027
1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10660682
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-trityloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 73350616
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R)-3-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163862001
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
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-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 135122087) is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCOCc2ccccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QPIWXBOVTCOYAN-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H19N3O9/c21-7-12-14(23)15(16(29-12)19-6-5-13(22)18-17(19)24)28-9-27-8-10-3-1-2-4-11(10)20(25)26/h1-6,12,14-16,21,23H,7-9H2,(H,18,22,24)/t12-,14-,15-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 409.35 g/mol, XLogP of -0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135122087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).