(2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H26N2O6 — CID 130408935

IUPAC(2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2ccc3ccnc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N2O6/c1-11-8-13(14-3-2-12-6-7-25-23(24)16(12)9-14)4-5-15(11)18(27)22-21(30)20(29)19(28)17(10-26)31-22/h2-9,17-22,26-30H,10H2,1H3,(H2,24,25)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyXJLCQOFRXPYLTB-YGBDOONVSA-N
MW426.47 g/mol
LogP0.67
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130408935) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID130408935
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name(2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(-c2ccc3ccnc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H26N2O6/c1-11-8-13(14-3-2-12-6-7-25-23(24)16(12)9-14)4-5-15(11)18(27)22-21(30)20(29)19(28)17(10-26)31-22/h2-9,17-22,26-30H,10H2,1H3,(H2,24,25)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyXJLCQOFRXPYLTB-YGBDOONVSA-N
XLogP0.67
TPSA149.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130408935) is (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(-c2ccc3ccnc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XJLCQOFRXPYLTB-YGBDOONVSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-11-8-13(14-3-2-12-6-7-25-23(24)16(12)9-14)4-5-15(11)18(27)22-21(30)20(29)19(28)17(10-26)31-22/h2-9,17-22,26-30H,10H2,1H3,(H2,24,25)/t17-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 426.47 g/mol, XLogP of 0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(R)-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 130408935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).