4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid

C15H21N3O18 — CID 6454595

IUPAC4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid
SMILESO=C(O)CC(C(O)C1O[C@@](O)(C(CC(=O)O)[N+](=O)[O-])[C@@](O)(C(CC(=O)O)[N+](=O)[O-])[C@@H](O)[C@@H]1O)[N+](=O)[O-]
InChIInChI=1S/C15H21N3O18/c19-7(20)1-4(16(30)31)10(25)12-11(26)13(27)14(28,5(17(32)33)2-8(21)22)15(29,36-12)6(18(34)35)3-9(23)24/h4-6,10-13,25-29H,1-3H2,(H,19,20)(H,21,22)(H,23,24)/t4?,5?,6?,10?,11-,12?,13+,14-,15+/m1/s1
InChIKeyPYWXNZCLLZXVGG-MNWYQOIMSA-N
MW531.34 g/mol
LogP-4.75
Rot. Bonds13

About 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid

4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid (PubChem CID 6454595) has the molecular formula C15H21N3O18 and a molecular weight of 531.34 g/mol. Its IUPAC name is 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid.

Molecular Properties

Compound Name4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid
PubChem CID6454595
Molecular FormulaC15H21N3O18
Molecular Weight531.34 g/mol
Exact Mass531.08
IUPAC Name4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid
SMILESO=C(O)CC(C(O)C1O[C@@](O)(C(CC(=O)O)[N+](=O)[O-])[C@@](O)(C(CC(=O)O)[N+](=O)[O-])[C@@H](O)[C@@H]1O)[N+](=O)[O-]
InChIInChI=1S/C15H21N3O18/c19-7(20)1-4(16(30)31)10(25)12-11(26)13(27)14(28,5(17(32)33)2-8(21)22)15(29,36-12)6(18(34)35)3-9(23)24/h4-6,10-13,25-29H,1-3H2,(H,19,20)(H,21,22)(H,23,24)/t4?,5?,6?,10?,11-,12?,13+,14-,15+/m1/s1
InChIKeyPYWXNZCLLZXVGG-MNWYQOIMSA-N
XLogP-4.75
TPSA351.70 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.34
LogP ≤ 5-4.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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

3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid
CID 54596666
(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
CID 166033888
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid
CID 155796830
2-nitrooxirane-2,3-diol
CID 156688555
3-hydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5,6-tetrachloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid
CID 171520966
(3R)-3-hydroxy-3-[(2S)-3-(hydroxymethyl)oxiran-2-yl]propanoic acid
CID 59992912
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
CID 143025956
(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 54261459
phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone
CID 57192938
(2S,3R,4S,5R,6S)-6-[hydroxy(nitro)methyl]-3,4-dinitrooxane-2,3,4,5-tetrol
CID 123247106

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid?
The IUPAC name of 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid (CID 6454595) is 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid.
What is the SMILES notation for 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid?
The canonical SMILES for 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid is O=C(O)CC(C(O)C1O[C@@](O)(C(CC(=O)O)[N+](=O)[O-])[C@@](O)(C(CC(=O)O)[N+](=O)[O-])[C@@H](O)[C@@H]1O)[N+](=O)[O-].
What is the InChIKey of 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid?
The InChIKey is PYWXNZCLLZXVGG-MNWYQOIMSA-N. The full InChI is InChI=1S/C15H21N3O18/c19-7(20)1-4(16(30)31)10(25)12-11(26)13(27)14(28,5(17(32)33)2-8(21)22)15(29,36-12)6(18(34)35)3-9(23)24/h4-6,10-13,25-29H,1-3H2,(H,19,20)(H,21,22)(H,23,24)/t4?,5?,6?,10?,11-,12?,13+,14-,15+/m1/s1.
What are the key properties of 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid?
4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid has a molecular weight of 531.34 g/mol, XLogP of -4.75, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S,5R,6S)-5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid is sourced from PubChem (CID 6454595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).