(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

C27H34N4O7 — CID 11989023

IUPAC(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
SMILESCN(CCO)CCCOc1ccc2cc(CNc3nc4ccccc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)oc2c1
InChIInChI=1S/C27H34N4O7/c1-30(10-11-32)9-4-12-36-18-8-7-17-13-19(37-22(17)14-18)15-28-27-29-20-5-2-3-6-21(20)31(27)26-25(35)24(34)23(16-33)38-26/h2-3,5-8,13-14,23-26,32-35H,4,9-12,15-16H2,1H3,(H,28,29)/t23-,24-,25-,26-/m1/s1
InChIKeyRQEHDOOCDKOPOJ-VEYUFSJPSA-N
MW526.59 g/mol
LogP1.70
Rot. Bonds12

About (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

(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 (PubChem CID 11989023) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11989023
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Name(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
SMILESCN(CCO)CCCOc1ccc2cc(CNc3nc4ccccc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)oc2c1
InChIInChI=1S/C27H34N4O7/c1-30(10-11-32)9-4-12-36-18-8-7-17-13-19(37-22(17)14-18)15-28-27-29-20-5-2-3-6-21(20)31(27)26-25(35)24(34)23(16-33)38-26/h2-3,5-8,13-14,23-26,32-35H,4,9-12,15-16H2,1H3,(H,28,29)/t23-,24-,25-,26-/m1/s1
InChIKeyRQEHDOOCDKOPOJ-VEYUFSJPSA-N
XLogP1.70
TPSA145.61 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989151
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
CID 68844042
(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-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11989395
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
3-[4-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]phenyl]-5-[3-(dimethylamino)propoxy]-N,N-dimethylbenzamide
CID 11570854
N-(1-benzofuran-2-ylmethyl)-1-benzylbenzimidazol-2-amine
CID 155511290
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67456224
(2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25113084
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
5-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]amino]methyl]-N-[2-(dimethylamino)ethyl]-2-phenylbenzamide
CID 59460387

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCO)CCCOc1ccc2cc(CNc3nc4ccccc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)oc2c1.
What is the InChIKey of (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?
The InChIKey is RQEHDOOCDKOPOJ-VEYUFSJPSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-30(10-11-32)9-4-12-36-18-8-7-17-13-19(37-22(17)14-18)15-28-27-29-20-5-2-3-6-21(20)31(27)26-25(35)24(34)23(16-33)38-26/h2-3,5-8,13-14,23-26,32-35H,4,9-12,15-16H2,1H3,(H,28,29)/t23-,24-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.59 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11989023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).