(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol

C15H19N5O4 — CID 70960465

IUPAC(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol
SMILESCc1nc2c3c(cn(C4O[C@H](CO)[C@@H](O)C4(C)O)c3n1)N=CCN2
InChIInChI=1S/C15H19N5O4/c1-7-18-12-10-8(16-3-4-17-12)5-20(13(10)19-7)14-15(2,23)11(22)9(6-21)24-14/h3,5,9,11,14,21-23H,4,6H2,1-2H3,(H,17,18,19)/t9-,11-,14?,15?/m1/s1
InChIKeyWPLNSZAAMUQTQW-SZUCHGLFSA-N
MW333.35 g/mol
LogP-0.13
Rot. Bonds2

About (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol

(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol (PubChem CID 70960465) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol
PubChem CID70960465
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol
SMILESCc1nc2c3c(cn(C4O[C@H](CO)[C@@H](O)C4(C)O)c3n1)N=CCN2
InChIInChI=1S/C15H19N5O4/c1-7-18-12-10-8(16-3-4-17-12)5-20(13(10)19-7)14-15(2,23)11(22)9(6-21)24-14/h3,5,9,11,14,21-23H,4,6H2,1-2H3,(H,17,18,19)/t9-,11-,14?,15?/m1/s1
InChIKeyWPLNSZAAMUQTQW-SZUCHGLFSA-N
XLogP-0.13
TPSA125.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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(2R,3S,5R)-2-(5-Amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 16759157

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol?
The IUPAC name of (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol (CID 70960465) is (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol?
The canonical SMILES for (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol is Cc1nc2c3c(cn(C4O[C@H](CO)[C@@H](O)C4(C)O)c3n1)N=CCN2.
What is the InChIKey of (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol?
The InChIKey is WPLNSZAAMUQTQW-SZUCHGLFSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-7-18-12-10-8(16-3-4-17-12)5-20(13(10)19-7)14-15(2,23)11(22)9(6-21)24-14/h3,5,9,11,14,21-23H,4,6H2,1-2H3,(H,17,18,19)/t9-,11-,14?,15?/m1/s1.
What are the key properties of (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol?
(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol has a molecular weight of 333.35 g/mol, XLogP of -0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 70960465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).