(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol

C16H18N4O5 — CID 140515314

About (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol (PubChem CID 140515314) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol
• PubChem CID: 140515314
• Molecular Formula: C16H18N4O5
• Molecular Weight: 346.34 g/mol
• Exact Mass: 346.13
• IUPAC Name: (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol
• SMILES: COc1nncc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)cc3ccc1c32
• InChI: InChI=1S/C16H18N4O5/c1-16(23)13(22)11(7-21)25-15(16)20-6-8-3-4-9-12(8)10(19-20)5-17-18-14(9)24-2/h3-6,11,13,15,21-23H,7H2,1-2H3/t11-,13-,15-,16-/m1/s1
• InChIKey: RUDMKEVDXSRWAP-UIBBOPPKSA-N
• XLogP: -0.01
• TPSA: 122.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.34
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol (CID 140515314) is (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol is COc1nncc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)cc3ccc1c32.

What is the InChIKey of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol?

The InChIKey is RUDMKEVDXSRWAP-UIBBOPPKSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-16(23)13(22)11(7-21)25-15(16)20-6-8-3-4-9-12(8)10(19-20)5-17-18-14(9)24-2/h3-6,11,13,15,21-23H,7H2,1-2H3/t11-,13-,15-,16-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol?

(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol has a molecular weight of 346.34 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 140515314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).