(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide

C19H20IN5O4 — CID 59649275

IUPAC(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ccnc32)[C@@H](O)C1O
InChIInChI=1S/C19H20IN5O4/c1-21-18(28)16-14(26)15(27)19(29-16)25-9-24-13-12(5-6-22-17(13)25)23-8-10-3-2-4-11(20)7-10/h2-7,9,14-16,19,26-27H,8H2,1H3,(H,21,28)(H,22,23)/t14?,15-,16-,19+/m0/s1
InChIKeyXIHHMECWPPCNGS-RIIFBVBQSA-N
MW509.30 g/mol
LogP1.01
Rot. Bonds5

About (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide

(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide (PubChem CID 59649275) has the molecular formula C19H20IN5O4 and a molecular weight of 509.30 g/mol. Its IUPAC name is (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
PubChem CID59649275
Molecular FormulaC19H20IN5O4
Molecular Weight509.30 g/mol
Exact Mass509.06
IUPAC Name(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ccnc32)[C@@H](O)C1O
InChIInChI=1S/C19H20IN5O4/c1-21-18(28)16-14(26)15(27)19(29-16)25-9-24-13-12(5-6-22-17(13)25)23-8-10-3-2-4-11(20)7-10/h2-7,9,14-16,19,26-27H,8H2,1H3,(H,21,28)(H,22,23)/t14?,15-,16-,19+/m0/s1
InChIKeyXIHHMECWPPCNGS-RIIFBVBQSA-N
XLogP1.01
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.30
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(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
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide (CID 59649275) is (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ccnc32)[C@@H](O)C1O.
What is the InChIKey of (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide?
The InChIKey is XIHHMECWPPCNGS-RIIFBVBQSA-N. The full InChI is InChI=1S/C19H20IN5O4/c1-21-18(28)16-14(26)15(27)19(29-16)25-9-24-13-12(5-6-22-17(13)25)23-8-10-3-2-4-11(20)7-10/h2-7,9,14-16,19,26-27H,8H2,1H3,(H,21,28)(H,22,23)/t14?,15-,16-,19+/m0/s1.
What are the key properties of (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide?
(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide has a molecular weight of 509.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 59649275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).