(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride

C20H22Cl2N4O5 — CID 135308504

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride
SMILESCl.OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIInChI=1S/C20H21ClN4O5.ClH/c21-11-3-1-10(2-4-11)14(27)17-15(28)16(29)20(30-17)24-8-6-12-18-22-7-5-13(26)25(18)9-23-19(12)24;/h1-4,6,8-9,13-17,20,26-29H,5,7H2;1H/t13?,14-,15+,16-,17-,20-;/m1./s1
InChIKeyTWDSCFQNOKWYNM-XPURXKFLSA-N
MW469.33 g/mol
LogP1.36
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride (PubChem CID 135308504) has the molecular formula C20H22Cl2N4O5 and a molecular weight of 469.33 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride
PubChem CID135308504
Molecular FormulaC20H22Cl2N4O5
Molecular Weight469.33 g/mol
Exact Mass468.10
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride
SMILESCl.OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIInChI=1S/C20H21ClN4O5.ClH/c21-11-3-1-10(2-4-11)14(27)17-15(28)16(29)20(30-17)24-8-6-12-18-22-7-5-13(26)25(18)9-23-19(12)24;/h1-4,6,8-9,13-17,20,26-29H,5,7H2;1H/t13?,14-,15+,16-,17-,20-;/m1./s1
InChIKeyTWDSCFQNOKWYNM-XPURXKFLSA-N
XLogP1.36
TPSA123.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride (CID 135308504) is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride is Cl.OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride?
The InChIKey is TWDSCFQNOKWYNM-XPURXKFLSA-N. The full InChI is InChI=1S/C20H21ClN4O5.ClH/c21-11-3-1-10(2-4-11)14(27)17-15(28)16(29)20(30-17)24-8-6-12-18-22-7-5-13(26)25(18)9-23-19(12)24;/h1-4,6,8-9,13-17,20,26-29H,5,7H2;1H/t13?,14-,15+,16-,17-,20-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride?
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride has a molecular weight of 469.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 135308504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).