(3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol

C15H22ClN5O5 — CID 169260534

IUPAC(3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol
SMILESOCC1O[C@H](OCCCl)C(n2cc(CNc3ccc[nH]3)nn2)C(O)[C@@H]1O
InChIInChI=1S/C15H22ClN5O5/c16-3-5-25-15-12(14(24)13(23)10(8-22)26-15)21-7-9(19-20-21)6-18-11-2-1-4-17-11/h1-2,4,7,10,12-15,17-18,22-24H,3,5-6,8H2/t10?,12?,13-,14?,15+/m1/s1
InChIKeyPEXSRUREXIEZOB-GLYWTINESA-N
MW387.82 g/mol
LogP-0.55
Rot. Bonds8

About (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol

(3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol (PubChem CID 169260534) has the molecular formula C15H22ClN5O5 and a molecular weight of 387.82 g/mol. Its IUPAC name is (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol
PubChem CID169260534
Molecular FormulaC15H22ClN5O5
Molecular Weight387.82 g/mol
Exact Mass387.13
IUPAC Name(3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol
SMILESOCC1O[C@H](OCCCl)C(n2cc(CNc3ccc[nH]3)nn2)C(O)[C@@H]1O
InChIInChI=1S/C15H22ClN5O5/c16-3-5-25-15-12(14(24)13(23)10(8-22)26-15)21-7-9(19-20-21)6-18-11-2-1-4-17-11/h1-2,4,7,10,12-15,17-18,22-24H,3,5-6,8H2/t10?,12?,13-,14?,15+/m1/s1
InChIKeyPEXSRUREXIEZOB-GLYWTINESA-N
XLogP-0.55
TPSA137.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(pyrazin-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol
CID 176652093
6-(6-aminohexoxy)-2-(hydroxymethyl)-5-(4-naphthalen-1-yltriazol-1-yl)oxane-3,4-diol
CID 146620607
(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22868258
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 57326570
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate
CID 46862175
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)triazol-1-yl]oxyoxane-3,4,5-triol
CID 132546103
(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-55-[4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]triazol-1-yl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol
CID 25197453
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate
CID 73157715

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?
The IUPAC name of (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol (CID 169260534) is (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol.
What is the SMILES notation for (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?
The canonical SMILES for (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol is OCC1O[C@H](OCCCl)C(n2cc(CNc3ccc[nH]3)nn2)C(O)[C@@H]1O.
What is the InChIKey of (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?
The InChIKey is PEXSRUREXIEZOB-GLYWTINESA-N. The full InChI is InChI=1S/C15H22ClN5O5/c16-3-5-25-15-12(14(24)13(23)10(8-22)26-15)21-7-9(19-20-21)6-18-11-2-1-4-17-11/h1-2,4,7,10,12-15,17-18,22-24H,3,5-6,8H2/t10?,12?,13-,14?,15+/m1/s1.
What are the key properties of (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol?
(3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol has a molecular weight of 387.82 g/mol, XLogP of -0.55, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(2-chloroethoxy)-2-(hydroxymethyl)-5-[4-[(1H-pyrrol-2-ylamino)methyl]triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 169260534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).