1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C13H17N3O8 — CID 25023344

IUPAC1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17N3O8/c17-5-8-9(18)10(19)11(20)12(24-8)15-13(21)14-6-1-3-7(4-2-6)16(22)23/h1-4,8-12,17-20H,5H2,(H2,14,15,21)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyHSDGWRANLPERRB-RMPHRYRLSA-N
MW343.29 g/mol
LogP-1.48
Rot. Bonds4

About 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 25023344) has the molecular formula C13H17N3O8 and a molecular weight of 343.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
PubChem CID25023344
Molecular FormulaC13H17N3O8
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17N3O8/c17-5-8-9(18)10(19)11(20)12(24-8)15-13(21)14-6-1-3-7(4-2-6)16(22)23/h1-4,8-12,17-20H,5H2,(H2,14,15,21)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyHSDGWRANLPERRB-RMPHRYRLSA-N
XLogP-1.48
TPSA174.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-nitrophenyl)carbamothioylamino]oxane-2-carboxamide
CID 177475790
1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
CID 22503863
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-(4-nitrophenyl)carbamate
CID 56946366
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7183581

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 25023344) is 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The InChIKey is HSDGWRANLPERRB-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H17N3O8/c17-5-8-9(18)10(19)11(20)12(24-8)15-13(21)14-6-1-3-7(4-2-6)16(22)23/h1-4,8-12,17-20H,5H2,(H2,14,15,21)/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 343.29 g/mol, XLogP of -1.48, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 25023344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).