(3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium

C32H31N9O9Re-4 — CID 140891252

IUPAC(3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium
SMILESOCC1O[C@H](OCCn2cc(-c3ccc(-c4nn[n-]n4)cc3)nn2)[C@@H](O)C(O)[C@H]1O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C17H20N7O6.C12H8N2.3CHO.Re/c25-8-12-13(26)14(27)15(28)17(30-12)29-6-5-24-7-11(18-23-24)9-1-3-10(4-2-9)16-19-21-22-20-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-4,7,12-15,17,25-28H,5-6,8H2;1-8H;3*1H;/q-1;;3*-1;/t12?,13-,14?,15-,17-;;;;;/m0...../s1
InChIKeyULMSLGGFBPJUMJ-SEHRCYCXSA-N
MW871.86 g/mol
LogP-0.47
Rot. Bonds7

About (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium

(3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium (PubChem CID 140891252) has the molecular formula C32H31N9O9Re-4 and a molecular weight of 871.86 g/mol. Its IUPAC name is (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium.

Molecular Properties

Compound Name(3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium
PubChem CID140891252
Molecular FormulaC32H31N9O9Re-4
Molecular Weight871.86 g/mol
Exact Mass872.18
IUPAC Name(3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium
SMILESOCC1O[C@H](OCCn2cc(-c3ccc(-c4nn[n-]n4)cc3)nn2)[C@@H](O)C(O)[C@H]1O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C17H20N7O6.C12H8N2.3CHO.Re/c25-8-12-13(26)14(27)15(28)17(30-12)29-6-5-24-7-11(18-23-24)9-1-3-10(4-2-9)16-19-21-22-20-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-4,7,12-15,17,25-28H,5-6,8H2;1-8H;3*1H;/q-1;;3*-1;/t12?,13-,14?,15-,17-;;;;;/m0...../s1
InChIKeyULMSLGGFBPJUMJ-SEHRCYCXSA-N
XLogP-0.47
TPSA259.85 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.86
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102169491
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]ethoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135274884
1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde
CID 163485190
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(8-hydroxyquinolin-7-yl)oxyoxane-3,4,5-triol
CID 172624132
[(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;(3R,4S,5R,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,5R,6R)-2-bromo-6-ethyl-4,5-dimethyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one
CID 167608408
(2R,3R,4S,5R)-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102277498
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262
[3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate
CID 163289930
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium?
The IUPAC name of (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium (CID 140891252) is (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium.
What is the SMILES notation for (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium?
The canonical SMILES for (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium is OCC1O[C@H](OCCn2cc(-c3ccc(-c4nn[n-]n4)cc3)nn2)[C@@H](O)C(O)[C@H]1O.[CH-]=O.[CH-]=O.[CH-]=O.[Re].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium?
The InChIKey is ULMSLGGFBPJUMJ-SEHRCYCXSA-N. The full InChI is InChI=1S/C17H20N7O6.C12H8N2.3CHO.Re/c25-8-12-13(26)14(27)15(28)17(30-12)29-6-5-24-7-11(18-23-24)9-1-3-10(4-2-9)16-19-21-22-20-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-4,7,12-15,17,25-28H,5-6,8H2;1-8H;3*1H;/q-1;;3*-1;/t12?,13-,14?,15-,17-;;;;;/m0...../s1.
What are the key properties of (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium?
(3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium has a molecular weight of 871.86 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-2-(hydroxymethyl)-6-[2-[4-[4-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]triazol-1-yl]ethoxy]oxane-3,4,5-triol;methanone;1,10-phenanthroline;rhenium is sourced from PubChem (CID 140891252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).