(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol

C22H28N2O6 — CID 98246477

IUPAC(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4C[C@H](O)[C@@H](CO)O4)cc3)cc2)C[C@@H]1O
InChIInChI=1S/C22H28N2O6/c25-11-19-17(27)9-21(29-19)23-15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-22-10-18(28)20(12-26)30-22/h1-8,17-28H,9-12H2/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyZFHIYGZRUYXRLI-BPIQYHPVSA-N
MW416.47 g/mol
LogP1.11
Rot. Bonds7

About (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 98246477) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID98246477
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4C[C@H](O)[C@@H](CO)O4)cc3)cc2)C[C@@H]1O
InChIInChI=1S/C22H28N2O6/c25-11-19-17(27)9-21(29-19)23-15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-22-10-18(28)20(12-26)30-22/h1-8,17-28H,9-12H2/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyZFHIYGZRUYXRLI-BPIQYHPVSA-N
XLogP1.11
TPSA123.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3S,5R)-5-anilino-2-(hydroxymethyl)oxolan-3-ol
CID 1126499
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431
2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
CID 163137734
[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid
CID 10729527
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
CID 2848917
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol
CID 171124323
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol (CID 98246477) is (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol is OC[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4C[C@H](O)[C@@H](CO)O4)cc3)cc2)C[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ZFHIYGZRUYXRLI-BPIQYHPVSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-11-19-17(27)9-21(29-19)23-15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-22-10-18(28)20(12-26)30-22/h1-8,17-28H,9-12H2/t17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 416.47 g/mol, XLogP of 1.11, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 98246477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).