(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol

C20H21ClN4O5 — CID 135308815

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol
SMILESCOC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIInChI=1S/C20H21ClN4O5/c1-29-13-8-22-18-12-6-7-24(19(12)23-9-25(13)18)20-16(28)15(27)17(30-20)14(26)10-2-4-11(21)5-3-10/h2-7,9,13-17,20,26-28H,8H2,1H3/t13?,14-,15+,16-,17-,20-/m1/s1
InChIKeyJNTYAYKBSNBARW-MDSNGIMYSA-N
MW432.86 g/mol
LogP1.20
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol (PubChem CID 135308815) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol
PubChem CID135308815
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol
SMILESCOC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIInChI=1S/C20H21ClN4O5/c1-29-13-8-22-18-12-6-7-24(19(12)23-9-25(13)18)20-16(28)15(27)17(30-20)14(26)10-2-4-11(21)5-3-10/h2-7,9,13-17,20,26-28H,8H2,1H3/t13?,14-,15+,16-,17-,20-/m1/s1
InChIKeyJNTYAYKBSNBARW-MDSNGIMYSA-N
XLogP1.20
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol (CID 135308815) is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol is COC1CN=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-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol?
The InChIKey is JNTYAYKBSNBARW-MDSNGIMYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-29-13-8-22-18-12-6-7-24(19(12)23-9-25(13)18)20-16(28)15(27)17(30-20)14(26)10-2-4-11(21)5-3-10/h2-7,9,13-17,20,26-28H,8H2,1H3/t13?,14-,15+,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol has a molecular weight of 432.86 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 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-(5-methoxy-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-10-yl)oxolane-3,4-diol is sourced from PubChem (CID 135308815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).