(2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol

C25H24N6O12 — CID 51055811

IUPAC(2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2[C@@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N6O12/c32-12-21-24(33)22(26-17-8-6-15(28(34)35)10-19(17)30(38)39)23(25(43-21)42-13-14-4-2-1-3-5-14)27-18-9-7-16(29(36)37)11-20(18)31(40)41/h1-11,21-27,32-33H,12-13H2/t21-,22-,23-,24-,25+/m1/s1
InChIKeyKYSCASZGDLLTAM-JYSSUKAJSA-N
MW600.50 g/mol
LogP2.88
Rot. Bonds12

About (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol

(2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol (PubChem CID 51055811) has the molecular formula C25H24N6O12 and a molecular weight of 600.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol
PubChem CID51055811
Molecular FormulaC25H24N6O12
Molecular Weight600.50 g/mol
Exact Mass600.15
IUPAC Name(2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol
SMILESO=[N+]([O-])c1ccc(N[C@H]2[C@@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N6O12/c32-12-21-24(33)22(26-17-8-6-15(28(34)35)10-19(17)30(38)39)23(25(43-21)42-13-14-4-2-1-3-5-14)27-18-9-7-16(29(36)37)11-20(18)31(40)41/h1-11,21-27,32-33H,12-13H2/t21-,22-,23-,24-,25+/m1/s1
InChIKeyKYSCASZGDLLTAM-JYSSUKAJSA-N
XLogP2.88
TPSA255.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

(2R,3S,4R,5R,6R)-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
CID 11101074
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101348760
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
The IUPAC name of (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol (CID 51055811) is (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol is O=[N+]([O-])c1ccc(N[C@H]2[C@@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
The InChIKey is KYSCASZGDLLTAM-JYSSUKAJSA-N. The full InChI is InChI=1S/C25H24N6O12/c32-12-21-24(33)22(26-17-8-6-15(28(34)35)10-19(17)30(38)39)23(25(43-21)42-13-14-4-2-1-3-5-14)27-18-9-7-16(29(36)37)11-20(18)31(40)41/h1-11,21-27,32-33H,12-13H2/t21-,22-,23-,24-,25+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol?
(2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol has a molecular weight of 600.50 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-4,5-bis(2,4-dinitroanilino)-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 51055811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).