(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C16H19N5O4 — CID 89155654

IUPAC(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC=C1Nc2cn([C@@H]3O[C@H](CO)[C@@H](O)C3(C)O)c3ncnc(c23)NC1=C
InChIInChI=1S/C16H19N5O4/c1-7-8(2)20-13-11-9(19-7)4-21(14(11)18-6-17-13)15-16(3,24)12(23)10(5-22)25-15/h4,6,10,12,15,19,22-24H,1-2,5H2,3H3,(H,17,18,20)/t10-,12-,15-,16?/m1/s1
InChIKeyMCPQFOCETUAZGJ-BOZMBYTQSA-N
MW345.36 g/mol
LogP0.30
Rot. Bonds2

About (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 89155654) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID89155654
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC=C1Nc2cn([C@@H]3O[C@H](CO)[C@@H](O)C3(C)O)c3ncnc(c23)NC1=C
InChIInChI=1S/C16H19N5O4/c1-7-8(2)20-13-11-9(19-7)4-21(14(11)18-6-17-13)15-16(3,24)12(23)10(5-22)25-15/h4,6,10,12,15,19,22-24H,1-2,5H2,3H3,(H,17,18,20)/t10-,12-,15-,16?/m1/s1
InChIKeyMCPQFOCETUAZGJ-BOZMBYTQSA-N
XLogP0.30
TPSA124.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 89155654) is (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C=C1Nc2cn([C@@H]3O[C@H](CO)[C@@H](O)C3(C)O)c3ncnc(c23)NC1=C.
What is the InChIKey of (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is MCPQFOCETUAZGJ-BOZMBYTQSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-7-8(2)20-13-11-9(19-7)4-21(14(11)18-6-17-13)15-16(3,24)12(23)10(5-22)25-15/h4,6,10,12,15,19,22-24H,1-2,5H2,3H3,(H,17,18,20)/t10-,12-,15-,16?/m1/s1.
What are the key properties of (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 345.36 g/mol, XLogP of 0.30, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 89155654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).