(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol

C18H18IN5O6 — CID 71449139

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol
SMILESO=[N+]([O-])c1cc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H18IN5O6/c19-10-3-1-2-9(4-10)6-20-11-5-13(24(28)29)22-17-14(11)21-8-23(17)18-16(27)15(26)12(7-25)30-18/h1-5,8,12,15-16,18,25-27H,6-7H2,(H,20,22)/t12-,15-,16-,18-/m1/s1
InChIKeyBMWATIVARSTKRP-HALQFCHDSA-N
MW527.28 g/mol
LogP1.17
Rot. Bonds6

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol (PubChem CID 71449139) has the molecular formula C18H18IN5O6 and a molecular weight of 527.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol
PubChem CID71449139
Molecular FormulaC18H18IN5O6
Molecular Weight527.28 g/mol
Exact Mass527.03
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol
SMILESO=[N+]([O-])c1cc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H18IN5O6/c19-10-3-1-2-9(4-10)6-20-11-5-13(24(28)29)22-17-14(11)21-8-23(17)18-16(27)15(26)12(7-25)30-18/h1-5,8,12,15-16,18,25-27H,6-7H2,(H,20,22)/t12-,15-,16-,18-/m1/s1
InChIKeyBMWATIVARSTKRP-HALQFCHDSA-N
XLogP1.17
TPSA155.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.28
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
CID 59649275
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3R,4S,5R)-2-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 10896988
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-nitropurin-9-yl)oxolane-3,4-diol
CID 11392325
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 166176931
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol (CID 71449139) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol is O=[N+]([O-])c1cc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
The InChIKey is BMWATIVARSTKRP-HALQFCHDSA-N. The full InChI is InChI=1S/C18H18IN5O6/c19-10-3-1-2-9(4-10)6-20-11-5-13(24(28)29)22-17-14(11)21-8-23(17)18-16(27)15(26)12(7-25)30-18/h1-5,8,12,15-16,18,25-27H,6-7H2,(H,20,22)/t12-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol has a molecular weight of 527.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[7-[(3-iodophenyl)methylamino]-5-nitroimidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol is sourced from PubChem (CID 71449139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).