(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol

C25H25N3O4 — CID 68844042

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccccc4)cc3)nc3ccccc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25N3O4/c29-15-21-22(30)23(31)24(32-21)28-20-9-5-4-8-19(20)27-25(28)26-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13,21-24,29-31H,14-15H2,(H,26,27)/t21-,22-,23+,24-/m1/s1
InChIKeyWBFQYZGFJVLSFO-JLLPCOHGSA-N
MW431.49 g/mol
LogP2.93
Rot. Bonds6

About (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol (PubChem CID 68844042) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
PubChem CID68844042
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccccc4)cc3)nc3ccccc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25N3O4/c29-15-21-22(30)23(31)24(32-21)28-20-9-5-4-8-19(20)27-25(28)26-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13,21-24,29-31H,14-15H2,(H,26,27)/t21-,22-,23+,24-/m1/s1
InChIKeyWBFQYZGFJVLSFO-JLLPCOHGSA-N
XLogP2.93
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11989395
(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139758939
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
(2R,5R)-2-[6-amino-8-[[4-(3-ethoxyphenyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67455368
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(2R,3R,4S,5R)-2-[2-[[6-[3-[2-hydroxyethyl(methyl)amino]propoxy]-1-benzofuran-2-yl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11989023
(2R,3R,4S,5R)-2-[6-amino-8-[(2-hydroxy-4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460406
[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
CID 70996653
(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenyl-3-propan-2-yloxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59460356
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-7-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989150

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol (CID 68844042) is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccccc4)cc3)nc3ccccc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol?
The InChIKey is WBFQYZGFJVLSFO-JLLPCOHGSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-15-21-22(30)23(31)24(32-21)28-20-9-5-4-8-19(20)27-25(28)26-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13,21-24,29-31H,14-15H2,(H,26,27)/t21-,22-,23+,24-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol has a molecular weight of 431.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 68844042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).