(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C22H22N4O5 — CID 11989395

IUPAC(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccco4)nc3)nc3ccccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H22N4O5/c27-12-18-19(28)20(29)21(31-18)26-16-5-2-1-4-14(16)25-22(26)24-11-13-7-8-15(23-10-13)17-6-3-9-30-17/h1-10,18-21,27-29H,11-12H2,(H,24,25)/t18-,19-,20-,21-/m1/s1
InChIKeyBSZDAPJXRWDPNW-XRXFAXGQSA-N
MW422.44 g/mol
LogP1.91
Rot. Bonds6

About (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11989395) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11989395
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccco4)nc3)nc3ccccc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H22N4O5/c27-12-18-19(28)20(29)21(31-18)26-16-5-2-1-4-14(16)25-22(26)24-11-13-7-8-15(23-10-13)17-6-3-9-30-17/h1-10,18-21,27-29H,11-12H2,(H,24,25)/t18-,19-,20-,21-/m1/s1
InChIKeyBSZDAPJXRWDPNW-XRXFAXGQSA-N
XLogP1.91
TPSA125.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(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
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
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,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-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
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
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139484509
4-amino-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 54764933
(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70388377

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11989395) is (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(NCc3ccc(-c4ccco4)nc3)nc3ccccc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BSZDAPJXRWDPNW-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-12-18-19(28)20(29)21(31-18)26-16-5-2-1-4-14(16)25-22(26)24-11-13-7-8-15(23-10-13)17-6-3-9-30-17/h1-10,18-21,27-29H,11-12H2,(H,24,25)/t18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 422.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11989395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).